ID: ALA2391262

Max Phase: Preclinical

Molecular Formula: C25H21N3O5S

Molecular Weight: 475.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1

Standard InChI:  InChI=1S/C25H21N3O5S/c1-31-19-5-2-4-16(11-19)10-17-12-20(23-6-3-9-34-23)27-28(25(17)30)14-24(29)26-18-7-8-21-22(13-18)33-15-32-21/h2-9,11-13H,10,14-15H2,1H3,(H,26,29)

Standard InChI Key:  XYHVOCYINSAYHT-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: 475.53

Molecular Weight (Monoisotopic): 475.1202

AlogP: 3.94

#Rotatable Bonds: 7

Polar Surface Area: 91.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa:

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.64

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