Details of the Drug

General Information of Drug (ID: DMJRK6D)

Drug Name
SB-9200
Synonyms SB 9200
Indication
Disease Entry ICD 11 Status REF
Hepatitis B virus infection 1E51.0 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 703.6
Logarithm of the Partition Coefficient (xlogp) -1.8
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C25H34N7O13PS
IUPAC Name
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
Canonical SMILES
CC(C)OC(=O)OCSP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O[C@@H]4[C@H](O[C@H]([C@@H]4OC)N5C=CC(=O)NC5=O)CO
InChI
InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1
InChIKey
CJCYTUJOSMYXLE-JDLSZIHUSA-N
Cross-matching ID
PubChem CID
24737742
CAS Number
942123-43-5
UNII
365052M0DK
DrugBank ID
DB15063
TTD ID
D04HQC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pattern recognition receptor NOD2 (NOD2) TTYPUHA NOD2_HUMAN Modulator [2]
Retinoic acid-inducible gene-1 (RIG-1) TTVB0O3 DDX58_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT02751996) A Study Evaluating the Safety, Pharmacokinetics, and Antiviral Efficacy of SB 9200 in Subjects Infected With Chronic HBV (ACHIEVE). U.S. National Institutes of Health.
2 Company reprot (Spring Bank Pharmaceuticals) (drug: SB 9200)