General Information of the Compound
Compound ID
CP0475680
Compound Name
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylsulfonylpentanamide
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Structure
Formula
C27H47NO5S
Molecular Weight
497.742
Canonical SMILES
CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NS(C)(=O)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12
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InChI
InChI=1S/C27H47NO5S/c1-6-18-22-15-17(29)11-13-27(22,4)21-12-14-26(3)19(8-9-20(26)24(21)25(18)31)16(2)7-10-23(30)28-34(5,32)33/h16-22,24-25,29,31H,6-15H2,1-5H3,(H,28,30)/t16-,17-,18-,19-,20+,21+,22+,24+,25-,26-,27-/m1/s1
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InChIKey
DWTBFGDGXXLYHW-ZHWSUUDBSA-N
Physicochemical Property
logP
4.1052
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
103.7
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 121322331
ChEMBL ID
CHEMBL4173597
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 50 nM
   TI
   LI
   LO
   TS
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 = 700 nM
   TI
   LI
   LO
   TS