General Information of the Compound
Compound ID
CP0508029
Compound Name
benzyl (2S)-2-[(3,4-diaminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
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Structure
Formula
C25H24N4O3
Molecular Weight
428.492
Canonical SMILES
Nc1ccc(cc1N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
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InChI
InChI=1S/C25H24N4O3/c26-20-11-10-17(12-21(20)27)24(30)29-23(25(31)32-15-16-6-2-1-3-7-16)13-18-14-28-22-9-5-4-8-19(18)22/h1-12,14,23,28H,13,15,26-27H2,(H,29,30)/t23-/m0/s1
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InChIKey
AFFIXHMSBIOQPX-QHCPKHFHSA-N
Physicochemical Property
logP
3.4168
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
123.23
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 118734272
ChEMBL ID
CHEMBL3416705
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: PT01964, Endoplasmic reticulum aminopeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05116, Leucyl-cystinyl aminopeptidase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 22500 nM
   TI
   LI
   LO
   TS