General Information of the Compound
Compound ID
CP0378324
Compound Name
3-benzyl-8-chloro-1-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
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Structure
Formula
C27H21ClN2O2
Molecular Weight
440.93
Canonical SMILES
Clc1ccc2c(c1)N(Cc1ccc3ccccc3c1)C(=O)C(Cc1ccccc1)NC2=O
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InChI
InChI=1S/C27H21ClN2O2/c28-22-12-13-23-25(16-22)30(17-19-10-11-20-8-4-5-9-21(20)14-19)27(32)24(29-26(23)31)15-18-6-2-1-3-7-18/h1-14,16,24H,15,17H2,(H,29,31)
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InChIKey
BZDRLTZGNVDUFJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.3811
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
49.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 44457002
ChEMBL ID
CHEMBL270691
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: PT02450, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 23300 nM
   TI
   LI
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   TS
Protein ID: PT01528, Melanocortin receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 4350 nM
   TI
   LI
   LO
   TS
Protein ID: PT01440, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 4700 nM
   TI
   LI
   LO
   TS