General Information of the Compound
Compound ID
CP0866549
Compound Name
(S)-Benzyl 2-(3-Amino-4-((S)-2-amino-4-(4-(benzyloxy)-phenyl)butanamido)benzamido)-3-(1H-indol-3-yl)propanoate
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Structure
Formula
C42H41N5O5
Molecular Weight
695.82
Canonical SMILES
Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)ccc1NC(=O)[C@@H](N)CCc1ccc(OCc2ccccc2)cc1
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InChI
InChI=1S/C42H41N5O5/c43-35(21-17-28-15-19-33(20-16-28)51-26-29-9-3-1-4-10-29)41(49)46-38-22-18-31(23-36(38)44)40(48)47-39(42(50)52-27-30-11-5-2-6-12-30)24-32-25-45-37-14-8-7-13-34(32)37/h1-16,18-20,22-23,25,35,39,45H,17,21,24,26-27,43-44H2,(H,46,49)(H,47,48)/t35-,39-/m0/s1
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InChIKey
JJXYQZNYGWSPCB-HMIRPBQQSA-N
Physicochemical Property
logP
6.3122
Rotatable Bonds
15
Heavy Atom Count
52
Polar Areas
161.56
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Complexity
52

"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: 118734286
ChEMBL ID
CHEMBL3416719
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 = 70000 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 = 3400 nM
   TI
   LI
   LO
   TS