ID: ALA5282707

Max Phase: Preclinical

Molecular Formula: C26H22F3N3O4

Molecular Weight: 497.47

Representations

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(-c3ccccc3C(=O)O)cc2)C1=O

Standard InChI:  InChI=1S/C26H22F3N3O4/c27-26(28,29)17-9-11-18(12-10-17)30-25(36)31-22-6-3-15-32(23(22)33)19-13-7-16(8-14-19)20-4-1-2-5-21(20)24(34)35/h1-2,4-5,7-14,22H,3,6,15H2,(H,34,35)(H2,30,31,36)/t22-/m1/s1

Standard InChI Key:  BAZAVTMVHBXIDH-JOCHJYFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 497.47

Molecular Weight (Monoisotopic): 497.1562

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 98.74

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.68

CX Basic pKa:

CX LogP: 4.68

CX LogD: 1.37

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -1.29

References

1. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM..  (2021)  Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential.,  213  [PMID:33486199] [10.1016/j.ejmech.2021.113167]

Source

Source(1):

• Scientific Literature