Biricodar dicitrateProduct ingredient for Biricodar

Name
Biricodar dicitrate
Drug Entry
Biricodar

The pipecolinate derivative biricodar (VX-710) is a clinically applicable modulator of P-glycoprotein (Pgp) and multidrug resistance protein (MRP-1).

Accession Number
DBSALT002850
Structure
Synonyms
Biricodar dicitrate
External IDs
VX-710-3
UNII
9WQP0L619L
CAS Number
174254-13-8
Weight
Average: 987.9523
Monoisotopic: 987.348455901
Chemical Formula
C46H57N3O21
InChI Key
VDMKJSJJXQDICL-ZXVJYWQYSA-N
InChI
InChI=1S/C34H41N3O7.2C6H8O7/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;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1
IUPAC Name
1,7-bis(pyridin-3-yl)heptan-4-yl (2S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate; bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=CC(=CC(OC)=C1OC)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCCC1=CN=CC=C1)CCCC1=CN=CC=C1
ChemSpider
8138745
ChEMBL
CHEMBL2104406
Predicted Properties
PropertyValueSource
Water Solubility0.00129 mg/mLALOGPS
logP4.54ALOGPS
logP4.77Chemaxon
logS-5.7ALOGPS
pKa (Strongest Basic)5.86Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area117.15 Å2Chemaxon
Rotatable Bond Count26Chemaxon
Refractivity164.5 m3·mol-1Chemaxon
Polarizability64.13 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon