Details of the Drug

General Information of Drug (ID: DM7R126)

Drug Name
GS-9005
Synonyms GS-224338; GS-4338
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus infection 1C62 Discontinued in Phase 1/2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 482.6
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H34N6O
IUPAC Name
7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
Canonical SMILES
CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6
InChI
InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)
InChIKey
FDVSOQRNTAPCHB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6539952
ChEBI ID
CHEMBL1997617
TTD ID
D09HEV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Protease (HIV PR) TT5FNQT POL_HV1B1 Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800018518)
2 WO patent application no. 2003,0906,90, Cellular accumulation of phosphonate analogs of hiv protease inhibitor compounds and the compounds as such.