7-(6-Oxo-1,4,5,6-tetrahydro-pyridazin-3-yl)-3,4-dihydro-1H-quinolin-2-one (LY-195562)

ID: ALA77228

Chembl Id: CHEMBL77228

PubChem CID: 44315586

Max Phase: Preclinical

Molecular Formula: C13H13N3O2

Molecular Weight: 243.27

Molecule Type: Small molecule

Names and Identifiers

Synonyms: LY-195562 | CHEMBL77228|LY-195562

Canonical SMILES:  O=C1CCC(c2ccc3c(c2)NC(=O)CC3)=NN1

Standard InChI:  InChI=1S/C13H13N3O2/c17-12-5-3-8-1-2-9(7-11(8)14-12)10-4-6-13(18)16-15-10/h1-2,7H,3-6H2,(H,14,17)(H,16,18)

Standard InChI Key:  HJUKEYWUUYWTCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA77228

   7-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,4-dihydro-1H-quinolin-2-one

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: 243.27

Molecular Weight (Monoisotopic): 243.1008

AlogP: 1.19

#Rotatable Bonds: 1

Polar Surface Area: 70.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.79

CX Basic pKa: 1.34

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.78

Np Likeness Score: -0.72

References

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

Source

Source(1):

• Scientific Literature