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ID: ALA3110302
Max Phase: Preclinical
Molecular Formula: C23H24Cl2N8O
Molecular Weight: 462.95
Molecule Type: Small molecule
Associated Items:
Representations 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
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 462.95Molecular Weight (Monoisotopic): 462.1683AlogP: 3.17#Rotatable Bonds: 5Polar Surface Area: 94.97Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.93CX Basic pKa: 7.92CX LogP: 3.26CX LogD: 2.91Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.47Np 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 ]
