Details of the Drug

General Information of Drug (ID: DMQAIU1)

Drug Name
RGLS4326
Synonyms UNII-UCH3QQH1C0; UCH3QQH1C0; RGLS-4326; 2229964-07-0
Indication
Disease Entry ICD 11 Status REF
Autosomal dominant polycystic kidney disease GB81 Phase 1 [1]
Drug Type
Oligonucleotide
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 3082.4
Logarithm of the Partition Coefficient (xlogp) -7.8
Rotatable Bond Count (rotbonds) 52
Hydrogen Bond Donor Count (hbonddonor) 21
Hydrogen Bond Acceptor Count (hbondacc) 74
Chemical Identifiers
Formula
C95H115F3N32O51P8S8
IUPAC Name
1-[(1S,3R,4R,6S,7S)-1-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[[[(1S,3R,4R,6S,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-[[[(1S,3R,4R,6S,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4R,6S,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
Canonical SMILES
C[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OP(=S)(O)OC[C@]56[C@@H](O[C@H]([C@@H]5OP(=O)(OC[C@@H]7[C@H]([C@H]([C@@H](O7)N8C=CC(=NC8=O)N)OC)OP(=S)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C(N=CN=C21)N)F)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)F)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)F)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)OC)OP(=S)(O)OC[C@]12[C@@H](O[C@H]([C@@H]1OP(=S)(O)OC[C@]13[C@@H](O[C@H]([C@@H]1O)[C@@H](O3)N1C=NC3=C1N=C(NC3=O)N)C)[C@@H](O2)N1C=CC(=O)NC1=O)C)S)[C@@H](O6)N1C=NC2=C1N=C(NC2=O)N)C)CO
InChI
InChI=1S/C95H115F3N32O51P8S8/c1-32-92(22-131)65(61(162-32)83(170-92)128-29-110-50-69(102)106-27-108-71(50)128)179-189(150,197)160-25-95-35(4)164-63(84(173-95)130-31-112-52-73(130)119-86(104)121-75(52)137)67(95)180-186(147,194)157-21-40-56(58(151-5)79(168-40)124-13-8-42(100)114-88(124)139)177-185(146,193)155-19-38-55(48(98)78(167-38)127-28-109-49-68(101)105-26-107-70(49)127)176-183(144,191)154-17-36-53(46(96)76(165-36)122-12-7-41(99)113-87(122)138)174-182(143,190)153-18-37-54(47(97)77(166-37)123-14-9-43(132)115-89(123)140)175-184(145,192)156-20-39-57(59(152-6)80(169-39)125-15-10-44(133)116-90(125)141)178-187(148,195)159-24-94-34(3)163-62(82(172-94)126-16-11-45(134)117-91(126)142)66(94)181-188(149,196)158-23-93-33(2)161-60(64(93)135)81(171-93)129-30-111-51-72(129)118-85(103)120-74(51)136/h7-16,26-40,46-48,53-67,76-84,131,135H,17-25H2,1-6H3,(H,143,190)(H,144,191)(H,145,192)(H,146,193)(H,147,194)(H,148,195)(H,149,196)(H,150,197)(H2,99,113,138)(H2,100,114,139)(H2,101,105,107)(H2,102,106,108)(H,115,132,140)(H,116,133,141)(H,117,134,142)(H3,103,118,120,136)(H3,104,119,121,137)/t32-,33-,34-,35-,36+,37+,38+,39+,40+,46+,47+,48+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,76+,77+,78+,79+,80+,81+,82+,83+,84+,92-,93-,94-,95-,182?,183?,184?,185?,186?,187?,188?,189?/m0/s1
InChIKey
WAVSYQSKUSIMAY-IOHKGNKKSA-N
Cross-matching ID
PubChem CID
154824286
CAS Number
2229964-07-0
TTD ID
D8XK7F

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
microRNA hsa-miR-17 (MIR17) TTMGJ19 NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04536688) A Study of RGLS4326 in Patients With Autosomal Dominant Polycystic Kidney Disease. U.S. National Institutes of Health.
2 Discovery and preclinical evaluation of anti-miR-17 oligonucleotide RGLS4326 for the treatment of polycystic kidney disease. Nat Commun. 2019 Sep 12;10(1):4148.