General Information of the Compound
Compound ID
CP0435309
Compound Name
2-[[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]methylsulfanyl]-3-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]imidazole-4-carboxamide
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Structure
Formula
C34H42Cl2N6O7S2
Molecular Weight
781.785
Canonical SMILES
Cn1c(SCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc34)cc2Cl)ncc1C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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InChI
InChI=1S/C34H42Cl2N6O7S2/c1-39-26(32(48)37-13-28(44)30(46)31(47)29(45)15-43)12-38-34(39)51-16-20-11-22(35)19(10-23(20)36)14-40-18-50-17-27(40)33(49)42-9-8-41(21-6-7-21)24-4-2-3-5-25(24)42/h2-5,10-12,21,27-31,43-47H,6-9,13-18H2,1H3,(H,37,48)/t27-,28-,29+,30+,31+/m0/s1
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InChIKey
JGRIISYJRVZVCD-OXMBMXHISA-N
Physicochemical Property
logP
2.0754
Rotatable Bonds
14
Heavy Atom Count
51
Polar Areas
174.86
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
13
Complexity
51

"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: 118093476
ChEMBL ID
CHEMBL4209669
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 = 1.995 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 = 79.43 nM
   TI
   LI
   LO
   TS