General Information of the Compound
Compound ID
CP0184548
Compound Name
(S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(3-nitro-phenyl)-ureido]-N-(1-pyridin-2-yl-cyclohexylmethyl)-propionamide
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Structure
Formula
C31H34N6O4
Molecular Weight
554.651
Canonical SMILES
C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc(c1)[N+]([O-])=O)C(=O)NCC1(CCCCC1)c1ccccn1
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InChI
InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-13-4-3-12-25(22)26,36-29(39)35-23-10-9-11-24(18-23)37(40)41)28(38)34-21-31(15-6-2-7-16-31)27-14-5-8-17-32-27/h3-5,8-14,17-18,20,33H,2,6-7,15-16,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
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InChIKey
RNQDZMJJXVOUFD-PMERELPUSA-N
Physicochemical Property
logP
5.6123
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
142.05
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 44321246
ChEMBL ID
CHEMBL313346
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 = 0.97 nM
   TI
   LI
   LO
   TS