General Information of the Compound
Compound ID
CP0946127
Compound Name
6-methyl-N-(3-methylcyclopentyl)-2,3,4,9-tetrahydro-1H-carbazol-2-amine hydrochloride
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Structure
Formula
C19H27ClN2
Molecular Weight
318.892
Canonical SMILES
Cc1ccc2[nH]c3c(c2c1)CCC(NC1CCC(C)C1)C3.Cl
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InChI
InChI=1S/C19H26N2.ClH/c1-12-3-5-14(9-12)20-15-6-7-16-17-10-13(2)4-8-18(17)21-19(16)11-15;/h4,8,10,12,14-15,20-21H,3,5-7,9,11H2,1-2H3;1H
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InChIKey
QFDLZLMUMRQZLN-UHFFFAOYSA-N
Physicochemical Property
logP
4.53362
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
27.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
22

"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: 137644809
ChEMBL ID
CHEMBL4086582
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: PT06122, Retinoblastoma-associated protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 3600 nM
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