General Information of the Compound
Compound ID
CP0467617
Compound Name
methyl N-[(2S)-3-(1H-indol-3-yl)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]carbamate
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Structure
Formula
C23H24N4O3
Molecular Weight
404.47
Canonical SMILES
COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12
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InChI
InChI=1S/C23H24N4O3/c1-30-23(29)27-21(12-16-14-26-20-9-5-3-7-18(16)20)22(28)24-11-10-15-13-25-19-8-4-2-6-17(15)19/h2-9,13-14,21,25-26H,10-12H2,1H3,(H,24,28)(H,27,29)/t21-/m0/s1
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InChIKey
RGWYTTFJDDCLJR-NRFANRHFSA-N
Physicochemical Property
logP
3.2752
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
99.01
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 44302006
ChEMBL ID
CHEMBL299689
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 > 10000 nM
   TI
   LI
   LO
   TS