General Information of the Compound
Compound ID
CP0387508
Compound Name
(R)-trans-3-{4-[1-(4-tert-Butylcyclohexyl)-3-(3,5-dimethylphenyl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
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Formula
C30H41N3O5
Molecular Weight
523.674
Canonical SMILES
Cc1cc(C)cc(NC(=O)N(Cc2ccc(cc2)C(=O)NC[C@@H](O)C(O)=O)[C@H]2CC[C@@H](CC2)C(C)(C)C)c1
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InChI
InChI=1S/C30H41N3O5/c1-19-14-20(2)16-24(15-19)32-29(38)33(25-12-10-23(11-13-25)30(3,4)5)18-21-6-8-22(9-7-21)27(35)31-17-26(34)28(36)37/h6-9,14-16,23,25-26,34H,10-13,17-18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37)/t23-,25-,26-/m1/s1
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InChIKey
VLGOFRLXSHLEAO-LGPLSSKUSA-N
Physicochemical Property
logP
5.11774
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
118.97
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
38

"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
SID: 56390117
ChEMBL ID
CHEMBL452067
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: PT02242, Gastric inhibitory polypeptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
IC50 = 220 nM
   TI
   LI
   LO
   TS
Protein ID: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
IC50 = 27 nM
   TI
   LI
   LO
   TS