ID: ALA5268611

Max Phase: Preclinical

Molecular Formula: C25H24F3N5O4S

Molecular Weight: 547.56

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1

Standard InChI:  InChI=1S/C25H24F3N5O4S/c1-38(36,37)32-20-6-3-2-5-19(20)16-8-11-18(12-9-16)33-14-4-7-21(23(33)34)31-24(35)30-17-10-13-22(29-15-17)25(26,27)28/h2-3,5-6,8-13,15,21,32H,4,7,14H2,1H3,(H2,30,31,35)/t21-/m1/s1

Standard InChI Key:  POGQSYOBRNXNIG-OAQYLSRUSA-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: 547.56

Molecular Weight (Monoisotopic): 547.1501

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 120.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.14

CX Basic pKa: 0.61

CX LogP: 2.56

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: -1.77

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