3-Amino-6-methyl-5-phenyl-1H-pyridin-2-one

ID: ALA48071

Chembl Id: CHEMBL48071

Cas Number: 80390-90-5

PubChem CID: 133461

Max Phase: Preclinical

Molecular Formula: C12H12N2O

Molecular Weight: 200.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(O)c(N)cc1-c1ccccc1

Standard InChI:  InChI=1S/C12H12N2O/c1-8-10(7-11(13)12(15)14-8)9-5-3-2-4-6-9/h2-7H,13H2,1H3,(H,14,15)

Standard InChI Key:  JQQHYGNDMWUCGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA48071

   3-Amino-6-methyl-5-phenyl-2(1H)-pyridinone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 200.24

Molecular Weight (Monoisotopic): 200.0950

AlogP: 2.34

#Rotatable Bonds: 1

Polar Surface Area: 59.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.38

CX Basic pKa: 0.55

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.41

References

1. Forest MC, Lahouratate P, Martin M, Nadler G, Quiniou MJ, Zimmermann RG..  (1992)  A novel class of cardiotonic agents: synthesis and biological evaluation of 5-substituted 3,6-dihydrothiadiazin-2-ones with cyclic AMP phosphodiesterase inhibiting and myofibrillar calcium sensitizing properties.,  35  (1): [PMID:1310113] [10.1021/jm00079a022]

2. Erhardt PW..  (1987)  In search of the digitalis replacement.,  30  (2): [PMID:3027335] [10.1021/jm00385a001]

Source

Source(1):

• Scientific Literature