General Information of the Compound
Compound ID
CP0897885
Compound Name
6-Aziridin-1-yl-3-hydroxy-4,7-dimethyl-1,2,3,4-tetrahydro-cyclopenta[b]indole-5,8-dione
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Structure
Formula
C15H16N2O3
Molecular Weight
272.304
Canonical SMILES
CC1=C(N2CC2)C(=O)c2c(c3c(n2C)C(O)CC3)C1=O
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InChI
InChI=1S/C15H16N2O3/c1-7-11(17-5-6-17)15(20)13-10(14(7)19)8-3-4-9(18)12(8)16(13)2/h9,18H,3-6H2,1-2H3
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InChIKey
OWCIGJFQWZPWJK-UHFFFAOYSA-N
Physicochemical Property
logP
0.9733
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
62.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 11065572
SID: 16133604
ChEMBL ID
CHEMBL119479
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: PT00838, NAD(P)H dehydrogenase [quinone] 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000145 NCI-H460 Homo sapiens (Human)  1
1
Km = 1790 nM
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