5-{3-[4-(3-chlorophenyl)hexahydro-1-pyrazinyl]propyl}-3-methyl-7-phenyl-4,5-dihydroisoxazolo[4,5-d]pyridazin-4-one

ID: ALA10161

Chembl Id: CHEMBL10161

PubChem CID: 11754159

Max Phase: Preclinical

Molecular Formula: C25H26ClN5O2

Molecular Weight: 463.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12

Standard InChI:  InChI=1S/C25H26ClN5O2/c1-18-22-24(33-28-18)23(19-7-3-2-4-8-19)27-31(25(22)32)12-6-11-29-13-15-30(16-14-29)21-10-5-9-20(26)17-21/h2-5,7-10,17H,6,11-16H2,1H3

Standard InChI Key:  NKYYDZOPTBYOLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA10161

   5-{3-[4-(3-Chlorophenyl)hexahydro-1-pyrazinyl]propyl}-3-methyl-7-phenyl-4,5-dihydroisoxazolo[4,5-d]pyridazin-4-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: 463.97

Molecular Weight (Monoisotopic): 463.1775

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 67.40

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.58

CX LogP: 3.80

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.85

References

1. Giovannoni MP, Vergelli C, Ghelardini C, Galeotti N, Bartolini A, Dal Piaz V..  (2003)  [(3-Chlorophenyl)piperazinylpropyl]pyridazinones and analogues as potent antinociceptive agents.,  46  (6): [PMID:12620082] [10.1021/jm021057u]

2. Cesari N, Biancalani C, Vergelli C, Dal Piaz V, Graziano A, Biagini P, Ghelardini C, Galeotti N, Giovannoni MP..  (2006)  Arylpiperazinylalkylpyridazinones and analogues as potent and orally active antinociceptive agents: synthesis and studies on mechanism of action.,  49  (26): [PMID:17181165] [10.1021/jm060743g]

Source

Source(1):

• Scientific Literature