General Information of the Compound
Compound ID
CP0494501
Compound Name
CHEMBL4082303
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Formula
C30H39ClN6O
Molecular Weight
535.136
Canonical SMILES
CC(C)Nc1nc(N[C@H]2CC[C@@H](CC2)NC(=O)C2CCCN(C)C2)c2cc(ccc2n1)-c1cccc(Cl)c1
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InChI
InChI=1S/C30H39ClN6O/c1-19(2)32-30-35-27-14-9-21(20-6-4-8-23(31)16-20)17-26(27)28(36-30)33-24-10-12-25(13-11-24)34-29(38)22-7-5-15-37(3)18-22/h4,6,8-9,14,16-17,19,22,24-25H,5,7,10-13,15,18H2,1-3H3,(H,34,38)(H2,32,33,35,36)/t22?,24-,25-
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InChIKey
GRTAXCNDKMKEAY-XKGKZCFJSA-N
Physicochemical Property
logP
5.9516
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
82.18
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
38

"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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ChEMBL ID
CHEMBL4082303
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: PT04372, Atrial natriuretic peptide receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 260 nM
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