ID: ALA3110303

Max Phase: Preclinical

Molecular Formula: C18H20N6O

Molecular Weight: 336.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(NC2CCCCC2)c(-c2nc[nH]n2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C18H20N6O/c25-16-11-15(21-13-7-3-1-4-8-13)17(18-19-12-20-22-18)23-24(16)14-9-5-2-6-10-14/h2,5-6,9-13,21H,1,3-4,7-8H2,(H,19,20,22)

Standard InChI Key:  CRZJAUQQVQGZNE-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: 336.40

Molecular Weight (Monoisotopic): 336.1699

AlogP: 2.76

#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: 2.96

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.57

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