ID: ALA2391261

Max Phase: Preclinical

Molecular Formula: C24H20BrN3O3S

Molecular Weight: 510.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C24H20BrN3O3S/c1-31-20-10-4-16(5-11-20)13-17-14-21(22-3-2-12-32-22)27-28(24(17)30)15-23(29)26-19-8-6-18(25)7-9-19/h2-12,14H,13,15H2,1H3,(H,26,29)

Standard InChI Key:  VROSUPCUGJFTRW-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: 510.41

Molecular Weight (Monoisotopic): 509.0409

AlogP: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.78

References

1. Giovannoni MP, Schepetkin IA, Cilibrizzi A, Crocetti L, Khlebnikov AI, Dahlgren C, Graziano A, Dal Piaz V, Kirpotina LN, Zerbinati S, Vergelli C, Quinn MT..  (2013)  Further studies on 2-arylacetamide pyridazin-3(2H)-ones: design, synthesis and evaluation of 4,6-disubstituted analogs as formyl peptide receptors (FPRs) agonists.,  64  [PMID:23685570] [10.1016/j.ejmech.2013.03.066]

Source

Source(1):

• Scientific Literature