Details of the Drug

General Information of Drug (ID: DMJ52FZ)

Drug Name

EPI-2010

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 2	[1]
------------------------------------------------------------------------------------

Therapeutic Class

Antisense

Drug Type

Antisense drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

7260

Logarithm of the Partition Coefficient (xlogp)

-29.8

Rotatable Bond Count (rotbonds)

122

Hydrogen Bond Donor Count (hbonddonor)

75

Hydrogen Bond Acceptor Count (hbondacc)

180

Chemical Identifiers

Formula: C207H254N92O123P20S20
IUPAC Name: 1-[(2R,4S,5R)-4-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Canonical SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=S)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)CO)OP(=S)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C1NC(=NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)O
InChI: InChI=1S/C207H254N92O123P20S20/c1-53-11-282(206(340)277-156(53)322)81-9-55(58(382-81)14-362-425(344,445)409-123-66(389-175(105(123)308)284-37-232-83-137(210)226-34-229-140(83)284)22-367-428(347,448)405-119-57(13-300)384-178(101(119)304)288-41-236-87-144(288)252-191(214)265-159(87)325)403-423(342,443)365-18-65-127(109(312)180(393-65)290-43-238-89-146(290)254-193(216)267-161(89)327)414-438(357,458)378-30-76-134(116(319)187(401-76)297-50-245-96-153(297)261-200(223)274-168(96)334)418-436(355,456)372-24-68-125(107(310)177(391-68)286-39-234-85-139(212)228-36-231-142(85)286)412-435(354,455)375-28-72-135(117(320)188(397-72)298-51-246-97-154(298)262-201(224)275-169(97)335)421-442(361,462)381-33-77-136(118(321)189(402-77)299-52-247-98-155(299)263-202(225)276-170(98)336)422-441(360,461)380-31-74-130(112(315)183(399-74)293-46-241-92-149(293)257-196(219)270-164(92)330)416-433(352,453)369-20-62-121(103(306)173(387-62)280-7-4-79(209)249-204(280)338)407-431(350,451)374-27-71-133(115(318)186(396-71)296-49-244-95-152(296)260-199(222)273-167(95)333)420-440(359,460)379-32-75-131(113(316)184(400-75)294-47-242-93-150(294)258-197(220)271-165(93)331)417-434(353,454)370-21-63-122(104(307)174(388-63)281-8-5-80(301)250-205(281)339)408-429(348,449)371-23-67-124(106(309)176(390-67)285-38-233-84-138(211)227-35-230-141(84)285)410-426(345,446)363-15-59-56(10-82(383-59)283-12-54(2)157(323)278-207(283)341)404-424(343,444)366-17-64-126(108(311)179(392-64)289-42-237-88-145(289)253-192(215)266-160(88)326)413-437(356,457)377-29-73-129(111(314)182(398-73)292-45-240-91-148(292)256-195(218)269-163(91)329)415-432(351,452)368-19-61-120(102(305)172(386-61)279-6-3-78(208)248-203(279)337)406-430(349,450)373-26-70-132(114(317)185(395-70)295-48-243-94-151(295)259-198(221)272-166(94)332)419-439(358,459)376-25-69-128(110(313)181(394-69)291-44-239-90-147(291)255-194(217)268-162(90)328)411-427(346,447)364-16-60-99(302)100(303)171(385-60)287-40-235-86-143(287)251-190(213)264-158(86)324/h3-8,11-12,34-52,55-77,81-82,99-136,171-189,300,302-321H,9-10,13-33H2,1-2H3,(H,342,443)(H,343,444)(H,344,445)(H,345,446)(H,346,447)(H,347,448)(H,348,449)(H,349,450)(H,350,451)(H,351,452)(H,352,453)(H,353,454)(H,354,455)(H,355,456)(H,356,457)(H,357,458)(H,358,459)(H,359,460)(H,360,461)(H,361,462)(H2,208,248,337)(H2,209,249,338)(H2,210,226,229)(H2,211,227,230)(H2,212,228,231)(H,250,301,339)(H,277,322,340)(H,278,323,341)(H3,213,251,264,324)(H3,214,252,265,325)(H3,215,253,266,326)(H3,216,254,267,327)(H3,217,255,268,328)(H3,218,256,269,329)(H3,219,257,270,330)(H3,220,258,271,331)(H3,221,259,272,332)(H3,222,260,273,333)(H3,223,261,274,334)(H3,224,262,275,335)(H3,225,263,276,336)/t55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,81+,82+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,423?,424?,425?,426?,427?,428?,429?,430?,431?,432?,433?,434?,435?,436?,437?,438?,439?,440?,441?,442?/m0/s1
InChIKey: YWTXVRUIJRRDLI-RJWYUSLVSA-N

Cross-matching ID

PubChem CID: 146032860
TTD ID: D0QH0B

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ADORA1 messenger RNA (ADORA1 mRNA)	TT92EIB	AA1R_HUMAN	Not Available	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Nasal and bronchial airway

The Studied Disease

Asthma [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
ADORA1 messenger RNA (ADORA1 mRNA)	DTT	ADORA1	1.74E-01	-0.13	-0.36

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009338)
2	RASONs: a novel antisense oligonucleotide therapeutic approach for asthma. Expert Opin Biol Ther. 2001 Nov;1(6):979-83.