General Information of the Compound
Compound ID
CP0448540
Compound Name
(3,4-difluorophenyl)methyl 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
C28H27F2N3O3
Molecular Weight
491.538
Canonical SMILES
C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccc(F)c(F)c1)c1ccccc1
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InChI
InChI=1S/C28H27F2N3O3/c1-18(20-8-4-3-5-9-20)32-26(34)28(2,15-21-16-31-25-11-7-6-10-22(21)25)33-27(35)36-17-19-12-13-23(29)24(30)14-19/h3-14,16,18,31H,15,17H2,1-2H3,(H,32,34)(H,33,35)/t18-,28+/m0/s1
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InChIKey
AEZMPDNQDQJWHG-XDBZFTIUSA-N
Physicochemical Property
logP
5.5511
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
83.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
36

"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: 44358861
ChEMBL ID
CHEMBL341681
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 = 42.66 nM
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