ID: ALA5267353

Max Phase: Preclinical

Molecular Formula: C26H24ClF3N3O4P

Molecular Weight: 565.92

Representations

Canonical SMILES:  CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F

Standard InChI:  InChI=1S/C26H24ClF3N3O4P/c1-38(2,37)21-6-4-3-5-16(21)17-8-10-20(23(30)22(17)29)33-12-14(13-34)24(25(33)35)32-26(36)31-19-9-7-15(27)11-18(19)28/h3-11,14,24,34H,12-13H2,1-2H3,(H2,31,32,36)/t14?,24-/m1/s1

Standard InChI Key:  UDKGTLKMPMSTQV-PYFQUHSISA-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: 565.92

Molecular Weight (Monoisotopic): 565.1145

AlogP: 4.82

#Rotatable Bonds: 6

Polar Surface Area: 98.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.46

CX Basic pKa:

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.86

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