General Information of the Compound
Compound ID
CP0378325
Compound Name
8-chloro-3-(1H-indol-3-ylmethyl)-1-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
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Structure
Formula
C29H22ClN3O2
Molecular Weight
479.967
Canonical SMILES
Clc1ccc2c(c1)N(Cc1ccc3ccccc3c1)C(=O)C(Cc1c[nH]c3ccccc13)NC2=O
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InChI
InChI=1S/C29H22ClN3O2/c30-22-11-12-24-27(15-22)33(17-18-9-10-19-5-1-2-6-20(19)13-18)29(35)26(32-28(24)34)14-21-16-31-25-8-4-3-7-23(21)25/h1-13,15-16,26,31H,14,17H2,(H,32,34)
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InChIKey
KYBZSOAEPBZBSJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.8624
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
65.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
35

"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: 44456983
ChEMBL ID
CHEMBL272437
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 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01431, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   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 > 100000 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 > 100000 nM
   TI
   LI
   LO
   TS