3-(dimethylamino)propyl 3-((3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)methyl)phenylcarbamate

ID: ALA3402764

Chembl Id: CHEMBL3402764

PubChem CID: 59849751

Max Phase: Preclinical

Molecular Formula: C23H25FN4O3

Molecular Weight: 424.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1

Standard InChI:  InChI=1S/C23H25FN4O3/c1-27(2)13-4-14-31-23(30)25-20-6-3-5-17(15-20)16-28-22(29)12-11-21(26-28)18-7-9-19(24)10-8-18/h3,5-12,15H,4,13-14,16H2,1-2H3,(H,25,30)

Standard InChI Key:  KCAPWBJRKSKHSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3402764

   3-(dimethylamino)propyl N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

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: 424.48

Molecular Weight (Monoisotopic): 424.1911

AlogP: 3.60

#Rotatable Bonds: 8

Polar Surface Area: 76.46

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.01

CX Basic pKa: 9.46

CX LogP: 3.39

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.95

References

1. Dorsch D, Schadt O, Stieber F, Meyring M, Grädler U, Bladt F, Friese-Hamim M, Knühl C, Pehl U, Blaukat A..  (2015)  Identification and optimization of pyridazinones as potent and selective c-Met kinase inhibitors.,  25  (7): [PMID:25736998] [10.1016/j.bmcl.2015.02.002]

Source

Source(1):

• Scientific Literature