General Information of the Compound
Compound ID
CP0405310
Compound Name
2-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]acetic acid
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Structure
Formula
C35H46Cl2N4O9S
Molecular Weight
769.745
Canonical SMILES
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(CC(O)=O)C(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
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InChI
InChI=1S/C35H46Cl2N4O9S/c36-24-14-22(15-39-20-51-19-28(39)35(50)41-12-11-40(23-9-10-23)26-6-2-3-7-27(26)41)25(37)13-21(24)5-1-4-8-31(45)38(17-32(46)47)16-29(43)33(48)34(49)30(44)18-42/h2-3,6-7,13-14,23,28-30,33-34,42-44,48-49H,1,4-5,8-12,15-20H2,(H,46,47)/t28-,29-,30+,33+,34+/m0/s1
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InChIKey
MPAWIRVTUPOSSO-AULGTSCNSA-N
Physicochemical Property
logP
1.9458
Rotatable Bonds
17
Heavy Atom Count
51
Polar Areas
185.55
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
11
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: 118103692
ChEMBL ID
CHEMBL4213249
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 = 12.59 nM
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