Details of the Drug

General Information of Drug (ID: DM0JW2V)

Drug Name

APETX2

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Investigative	[1]
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Therapeutic Class

Analgesics

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

4561

Logarithm of the Partition Coefficient (xlogp)

-14.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C196H280N54O61S6
IUPAC Name: 2-[2-[[1-[2-[[52-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]propanoylamino]-34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-19,69-dibenzyl-28-butan-2-yl-13,75,96-tris(3-carbamimidamidopropyl)-99-(carboxymethyl)-2a,60,87-tris(1-hydroxyethyl)-4,37,49,81-tetrakis(hydroxymethyl)-16,25,72,90-tetrakis[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-66-(2-methylpropyl)-1a,3,4a,6,10a,12,15,17a,18,21,24,27,30,33,36,39,42,45,48,51,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tetratriacontaoxo-12a,13a,19a,20a,54,55-hexathia-a,2,3a,5,9a,11,14,16a,17,20,23,26,29,32,35,38,41,44,47,50,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontazapentacyclo[55.53.7.446,78.07,11.0105,109]henicosahectane-15a-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]butanedioic acid
Canonical SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC(NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)O)CC(C)C)CC5=CC=CC=C5)CC6=CC=C(C=C6)O)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C7CCCN7C3=O)C(C)O)CC(=O)O)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)O)CO)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CCCCN)CO)CC(=O)N)CO)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CN)C(=O)NC(C(C)O)C(=O)N9CCCC9C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)CO)CCCNC(=N)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CNC2=CC=CC=C21)CC1=CC=C(C=C1)O
InChI: InChI=1S/C196H280N54O61S6/c1-12-94(4)152-186(303)230-125(71-107-48-56-112(263)57-49-107)169(286)229-126(72-108-77-209-114-34-20-19-33-113(108)114)170(287)228-122(67-103-31-17-14-18-32-103)167(284)227-123(69-105-44-52-110(261)53-45-105)165(282)223-118(38-25-61-208-196(204)205)190(307)248-62-26-40-141(248)183(300)235-133(86-254)177(294)241-139-92-317-316-91-138(181(298)247-157(101(11)259)192(309)250-64-28-39-140(250)182(299)215-95(5)158(275)232-129(193(310)311)75-151(273)274)239-180(297)137-90-315-313-88-135(236-159(276)96(6)216-187(304)154(98(8)256)242-144(265)76-198)179(296)234-132(85-253)176(293)237-134(163(280)213-79-146(267)218-127(73-143(199)264)171(288)233-131(84-252)175(292)221-115(35-21-22-58-197)160(277)211-81-148(269)243-152)87-312-314-89-136(178(295)222-117(37-24-60-207-195(202)203)164(281)225-124(70-106-46-54-111(262)55-47-106)168(285)226-121(66-102-29-15-13-16-30-102)166(283)224-119(65-93(2)3)162(279)212-82-149(270)244-155(99(9)257)188(305)240-137)238-174(291)130(83-251)219-147(268)80-214-185(302)153(97(7)255)245-173(290)120(68-104-42-50-109(260)51-43-104)217-145(266)78-210-161(278)116(36-23-59-206-194(200)201)220-172(289)128(74-150(271)272)231-189(306)156(100(10)258)246-184(301)142-41-27-63-249(142)191(139)308/h13-20,29-34,42-57,77,93-101,115-142,152-157,209,251-263H,12,21-28,35-41,58-76,78-92,197-198H2,1-11H3,(H2,199,264)(H,210,278)(H,211,277)(H,212,279)(H,213,280)(H,214,302)(H,215,299)(H,216,304)(H,217,266)(H,218,267)(H,219,268)(H,220,289)(H,221,292)(H,222,295)(H,223,282)(H,224,283)(H,225,281)(H,226,285)(H,227,284)(H,228,287)(H,229,286)(H,230,303)(H,231,306)(H,232,275)(H,233,288)(H,234,296)(H,235,300)(H,236,276)(H,237,293)(H,238,291)(H,239,297)(H,240,305)(H,241,294)(H,242,265)(H,243,269)(H,244,270)(H,245,290)(H,246,301)(H,247,298)(H,271,272)(H,273,274)(H,310,311)(H4,200,201,206)(H4,202,203,207)(H4,204,205,208)
InChIKey: HEHYILNFEUDIQC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 90488973
TTD ID: D0T7GQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acid-sensing ion channel 3 (ASIC3)	TTLGDIS	ASIC3_HUMAN	Blocker	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4135).
2	Challenges in analgesic drug development. Clin Pharmacol Ther. 2009 Oct;86(4):447-50.