General Information of the Compound
Compound ID
CP0646371
Compound Name
SID50106396
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Structure
Formula
C8H9ClN4
Molecular Weight
196.641
Canonical SMILES
Cl.NNc1nncc2ccccc12
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InChI
InChI=1S/C8H8N4.ClH/c9-11-8-7-4-2-1-3-6(7)5-10-12-8;/h1-5H,9H2,(H,11,12);1H
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InChIKey
ZUXNZUWOTSUBMN-UHFFFAOYSA-N
CAS
304-20-1
Physicochemical Property
logP
1.3372
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
63.83
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
13

"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: 9351
SID: 12013432
ChEMBL ID
CHEMBL542541
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: PT04880, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 450 nM
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