General Information of the Compound
Compound ID
CP0392466
Compound Name
1-[4-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]butyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
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Structure
Formula
C31H41Cl2N5O5S
Molecular Weight
666.672
Canonical SMILES
OCC(CO)(CO)NC(=O)NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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InChI
InChI=1S/C31H41Cl2N5O5S/c32-24-14-22(25(33)13-21(24)5-3-4-10-34-30(43)35-31(17-39,18-40)19-41)15-36-20-44-16-28(36)29(42)38-12-11-37(23-8-9-23)26-6-1-2-7-27(26)38/h1-2,6-7,13-14,23,28,39-41H,3-5,8-12,15-20H2,(H2,34,35,43)/t28-/m0/s1
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InChIKey
LTHUZQHBLGWNLQ-NDEPHWFRSA-N
Physicochemical Property
logP
3.2215
Rotatable Bonds
13
Heavy Atom Count
44
Polar Areas
128.61
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
44

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 71661092
ChEMBL ID
CHEMBL4208999
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04975, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 10 nM
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Protein ID: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 100 nM
   TI
   LI
   LO
   TS