General Information of the Compound
Compound ID
CP0493896
Compound Name
2-(1H-indol-3-yl)ethyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate
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Structure
Formula
C27H32N4O3
Molecular Weight
460.578
Canonical SMILES
CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12
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InChI
InChI=1S/C27H32N4O3/c1-18(2)11-13-28-26(32)25(15-20-17-30-24-10-6-4-8-22(20)24)31-27(33)34-14-12-19-16-29-23-9-5-3-7-21(19)23/h3-10,16-18,25,29-30H,11-15H2,1-2H3,(H,28,32)(H,31,33)/t25-/m0/s1
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InChIKey
TZVYVTJQPZXCJJ-VWLOTQADSA-N
Physicochemical Property
logP
4.6915
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
99.01
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 44301784
ChEMBL ID
CHEMBL60125
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 = 2700 nM
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   LI
   LO
   TS