General Information of the Compound
Compound ID
CP0522629
Compound Name
Benzoic acid 4-{(S)-2-tert-butylcarbamoyl-2-[(S)-2-(furan-2-ylmethyl-methyl-amino)-4-methyl-pentanoylamino]-ethyl}-phenyl ester
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Structure
Formula
C32H41N3O5
Molecular Weight
547.696
Canonical SMILES
CC(C)C[C@H](N(C)Cc1ccco1)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
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InChI
InChI=1S/C32H41N3O5/c1-22(2)19-28(35(6)21-26-13-10-18-39-26)30(37)33-27(29(36)34-32(3,4)5)20-23-14-16-25(17-15-23)40-31(38)24-11-8-7-9-12-24/h7-18,22,27-28H,19-21H2,1-6H3,(H,33,37)(H,34,36)/t27-,28-/m0/s1
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InChIKey
HNLWVKWKZHYCFP-NSOVKSMOSA-N
Physicochemical Property
logP
4.9875
Rotatable Bonds
12
Heavy Atom Count
40
Polar Areas
100.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 44308758
ChEMBL ID
CHEMBL302506
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: PT02031, Voltage-dependent N-type calcium channel subunit alpha-1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000016 IMR-32 Homo sapiens (Human)  1
1
IC50 = 1600 nM
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