General Information of the Compound
Compound ID
CP0560338
Compound Name
N-(3-methylcyclopentyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
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Structure
Formula
C18H24N2
Molecular Weight
268.404
Canonical SMILES
CC1CCC(C1)NC1CCCc2c1[nH]c1ccccc21
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InChI
InChI=1S/C18H24N2/c1-12-9-10-13(11-12)19-17-8-4-6-15-14-5-2-3-7-16(14)20-18(15)17/h2-3,5,7,12-13,17,19-20H,4,6,8-11H2,1H3
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InChIKey
TXSWVOYQWJLBLG-UHFFFAOYSA-N
Physicochemical Property
logP
4.3235
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
27.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
20

"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: 114543854
ChEMBL ID
CHEMBL4065808
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 = 9000 nM
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