3-morpholinopropyl 3-((3-(3,5-difluorophenyl)-6-oxopyridazin-1(6H)-yl)methyl)phenylcarbamate

ID: ALA3402765

Chembl Id: CHEMBL3402765

PubChem CID: 59849760

Max Phase: Preclinical

Molecular Formula: C25H26F2N4O4

Molecular Weight: 484.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1)OCCCN1CCOCC1

Standard InChI:  InChI=1S/C25H26F2N4O4/c26-20-14-19(15-21(27)16-20)23-5-6-24(32)31(29-23)17-18-3-1-4-22(13-18)28-25(33)35-10-2-7-30-8-11-34-12-9-30/h1,3-6,13-16H,2,7-12,17H2,(H,28,33)

Standard InChI Key:  SAUCUXJYCROSSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3402765

   3-morpholin-4-ylpropyl N-[3-[[3-(3,5-difluorophenyl)-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: 484.50

Molecular Weight (Monoisotopic): 484.1922

AlogP: 3.51

#Rotatable Bonds: 8

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.01

CX Basic pKa: 7.16

CX LogP: 3.31

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -2.02

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