Details of the Drug

General Information of Drug (ID: DM65JCM)

Drug Name
Biricodar
Synonyms Incel; Biricodar [INN]; Vx 710; Incel (TN); 1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
Indication
Disease Entry ICD 11 Status REF
Ovarian cancer 2C73 Discontinued in Phase 2 [1]
Therapeutic Class
Anticancer Agents
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 603.7
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C34H41N3O7
IUPAC Name
1,7-dipyridin-3-ylheptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCC3=CN=CC=C3)CCCC4=CN=CC=C4
InChI
InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1
InChIKey
CGVWPQOFHSAKRR-NDEPHWFRSA-N
Cross-matching ID
PubChem CID
3037617
ChEBI ID
CHEMBL350775
CAS Number
159997-94-1
UNII
3KG76X4KJK
DrugBank ID
DB04851
TTD ID
D02VJY
VARIDT ID
DR00508
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Multidrug resistance protein 1 (ABCB1) TT3OT40 MDR1_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Ovarian cancer
ICD Disease Classification 2C73
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Multidrug resistance protein 1 (ABCB1) DTT ABCB1 3.12E-33 -0.83 -1.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00003847) VX-710, Doxorubicin, and Vincristine for the Treatment of Patients With Recurrent Small Cell Lung Cancer. U.S. National Institutes of Health.