ID: ALA5270733

Max Phase: Preclinical

Molecular Formula: C24H27F3N4O4S

Molecular Weight: 524.57

Representations

Canonical SMILES:  CS(=O)(=O)NCC1(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)CC1

Standard InChI:  InChI=1S/C24H27F3N4O4S/c1-36(34,35)28-15-23(12-13-23)16-6-10-19(11-7-16)31-14-2-3-20(21(31)32)30-22(33)29-18-8-4-17(5-9-18)24(25,26)27/h4-11,20,28H,2-3,12-15H2,1H3,(H2,29,30,33)/t20-/m1/s1

Standard InChI Key:  JDDRAJKHGUOCAL-HXUWFJFHSA-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: 524.57

Molecular Weight (Monoisotopic): 524.1705

AlogP: 3.60

#Rotatable Bonds: 7

Polar Surface Area: 107.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.79

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.51

Np Likeness Score: -1.47

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