ID: ALA3110304

Max Phase: Preclinical

Molecular Formula: C15H16N6O

Molecular Weight: 296.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Nc1cc(=O)n(-c2ccccc2)nc1-c1nc[nH]n1

Standard InChI:  InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)

Standard InChI Key:  VZIFGHQBDGDZHH-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

Properties

Molecular Weight: 296.33

Molecular Weight (Monoisotopic): 296.1386

AlogP: 1.84

#Rotatable Bonds: 4

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.88

CX Basic pKa:

CX LogP: 2.02

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.72

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