General Information of the Compound
Compound ID
CP0453147
Compound Name
(6-Chloro-9H-beta-carbolin-8-yl)-dimethyl-amine
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Formula
C13H12ClN3
Molecular Weight
245.713
Canonical SMILES
CN(C)c1cc(Cl)cc2c3cc[nH]cc3nc12
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InChI
InChI=1S/C13H12ClN3/c1-17(2)12-6-8(14)5-10-9-3-4-15-7-11(9)16-13(10)12/h3-7,15H,1-2H3
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InChIKey
UXOPJRYPRANAER-UHFFFAOYSA-N
Physicochemical Property
logP
3.3871
Rotatable Bonds
1
Heavy Atom Count
17
Polar Areas
31.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
17

"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
CHEMBL78879
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: PT01239, Inhibitor of nuclear factor kappa-B kinase subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 1800 nM
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