General Information of the Compound
Compound ID
CP0539749
Compound Name
1-benzothiophen-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
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Structure
Formula
C30H29N3O3S
Molecular Weight
511.647
Canonical SMILES
C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1cc2ccccc2s1)c1ccccc1
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InChI
InChI=1S/C30H29N3O3S/c1-20(21-10-4-3-5-11-21)32-28(34)30(2,17-23-18-31-26-14-8-7-13-25(23)26)33-29(35)36-19-24-16-22-12-6-9-15-27(22)37-24/h3-16,18,20,31H,17,19H2,1-2H3,(H,32,34)(H,33,35)/t20-,30+/m0/s1
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InChIKey
VLGRIJJNPWVMDV-WENCNXQZSA-N
Physicochemical Property
logP
6.4876
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
83.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 44359094
ChEMBL ID
CHEMBL142121
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: PT01410, Substance-P receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000228 IM-9 Homo sapiens (Human)  1
1
IC50 = 2.399 nM
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