Details of the Drug

General Information of Drug (ID: DM9RIF4)

Drug Name
US9132129, Cpd002
Synonyms
SCHEMBL6122927; CHEMBL3964350; NWMYEMJIPIXUNW-UHFFFAOYSA-N; BDBM179821; US9132129, Cpd002; 2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]acetic acid; tert-butoxy-(2-methyl-4-p-tolyl-6,7,8,9-tetrahydro-benzo[g]quinolin-3-yl)-acetic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 417.5
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C27H31NO3
IUPAC Name
2-[2-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Canonical SMILES
CC1=CC=C(C=C1)C2=C3C=C4CCCCC4=CC3=NC(=C2C(C(=O)O)OC(C)(C)C)C
InChI
InChI=1S/C27H31NO3/c1-16-10-12-18(13-11-16)24-21-14-19-8-6-7-9-20(19)15-22(21)28-17(2)23(24)25(26(29)30)31-27(3,4)5/h10-15,25H,6-9H2,1-5H3,(H,29,30)
InChIKey
NWMYEMJIPIXUNW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
69673878
ChEBI ID
CHEMBL3964350
TTD ID
D09SDN
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PC4 and SFRS1-interacting protein (PSIP1) TTH9LDP PSIP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antiviral compounds. US9132129.