General Information of the Compound
Compound ID
CP0395403
Compound Name
4,8-Dimethyl-1,2,5,6-tetrahydro-pyrido[1,2-a]quinolin-3-one
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Synonyms
4,8-Dimethyl-2,3,5,6-tetrahydro-1H-benzo[c]quinolizin-3-one
AS-601811
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Structure
Formula
C15H17NO
Molecular Weight
227.307
Canonical SMILES
CC1=C2CCc3cc(C)ccc3N2CCC1=O
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InChI
InChI=1S/C15H17NO/c1-10-3-5-14-12(9-10)4-6-13-11(2)15(17)7-8-16(13)14/h3,5,9H,4,6-8H2,1-2H3
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InChIKey
SNEPAAKJPPNOQM-UHFFFAOYSA-N
Physicochemical Property
logP
2.99442
Rotatable Bonds
0
Heavy Atom Count
17
Polar Areas
20.31
Hydrogen Bond Donor Count
0
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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PubChem ID
CID: 10220187
SID: 15220594
ChEMBL ID
CHEMBL118319
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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 20 nM
   TI
   LI
   LO
   TS
2
Ki = 5.8 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AS-601811 )
Drug Name AS-601811
Indication
Acne vulgaris
Discontinued in Phase 1
Target(s)
Steroid 5-alpha-reductase 1 (SRD5A1)
Inhibitor