General Information of the Compound
Compound ID
CP0391954
Compound Name
2-[[2-[[2-[5-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoylamino]acetyl]amino]acetyl]amino]acetic acid
    Show/Hide
Structure
Formula
C33H40Cl2N6O6S
Molecular Weight
719.692
Canonical SMILES
OC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc23)cc1Cl
    Show/Hide
InChI
InChI=1S/C33H40Cl2N6O6S/c34-24-14-22(25(35)13-21(24)5-1-4-8-29(42)36-15-30(43)37-16-31(44)38-17-32(45)46)18-39-20-48-19-28(39)33(47)41-12-11-40(23-9-10-23)26-6-2-3-7-27(26)41/h2-3,6-7,13-14,23,28H,1,4-5,8-12,15-20H2,(H,36,42)(H,37,43)(H,38,44)(H,45,46)/t28-/m0/s1
    Show/Hide
InChIKey
NBLJTDSIKBMXTM-NDEPHWFRSA-N
Physicochemical Property
logP
3.0299
Rotatable Bonds
15
Heavy Atom Count
48
Polar Areas
151.39
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
48

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118104387
ChEMBL ID
CHEMBL4209799
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
   TI
   LI
   LO
   TS