5-(4-(4-Methylpiperazin-1-yl)phenylamino)-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-3-yl)-3(2H)-pyridazinone Hydrochloride

ID: ALA3110302

Chembl Id: CHEMBL3110302

PubChem CID: 72793902

Max Phase: Preclinical

Molecular Formula: C23H24Cl2N8O

Molecular Weight: 462.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3cc(=O)n(-c4ccc(Cl)cc4)nc3-c3nc[nH]n3)cc2)CC1.Cl

Standard InChI:  InChI=1S/C23H23ClN8O.ClH/c1-30-10-12-31(13-11-30)18-8-4-17(5-9-18)27-20-14-21(33)32(19-6-2-16(24)3-7-19)29-22(20)23-25-15-26-28-23;/h2-9,14-15,27H,10-13H2,1H3,(H,25,26,28);1H

Standard InChI Key:  ROXDCSVYTKQTBC-UHFFFAOYSA-N

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: 462.95

Molecular Weight (Monoisotopic): 462.1683

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 94.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.93

CX Basic pKa: 7.92

CX LogP: 3.26

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.75

References

1. Bligt-Lindén E, Pihlavisto M, Szatmári I, Otwinowski Z, Smith DJ, Lázár L, Fülöp F, Salminen TA..  (2013)  Novel pyridazinone inhibitors for vascular adhesion protein-1 (VAP-1): old target-new inhibition mode.,  56  (24): [PMID:24304424] [10.1021/jm401372d]

Source

Source(1):

• Scientific Literature