General Information of the Compound
Compound ID
CP0284508
Compound Name
(S)-3-(1H-Indol-3-yl)-2-methyl-2-(3-phenyl-ureido)-N-(1-pyridin-2-yl-cyclohexylmethyl)-propionamide
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Structure
Formula
C31H35N5O2
Molecular Weight
509.654
Canonical SMILES
C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1)C(=O)NCC1(CCCCC1)c1ccccn1
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InChI
InChI=1S/C31H35N5O2/c1-30(36-29(38)35-24-12-4-2-5-13-24,20-23-21-33-26-15-7-6-14-25(23)26)28(37)34-22-31(17-9-3-10-18-31)27-16-8-11-19-32-27/h2,4-8,11-16,19,21,33H,3,9-10,17-18,20,22H2,1H3,(H,34,37)(H2,35,36,38)/t30-/m0/s1
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InChIKey
KBRYXXQXNXKGKB-PMERELPUSA-N
Physicochemical Property
logP
5.7041
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
98.91
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
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
CID: 44321085
ChEMBL ID
CHEMBL87079
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: PT02963, Neuromedin-B receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 27 nM
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   LI
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