ID: ALA5270501

Max Phase: Preclinical

Molecular Formula: C23H24F3N5O3

Molecular Weight: 475.47

Representations

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cn1)N[C@@H]1CCCN(c2ccc(N3CC4(COC4)C3)cc2)C1=O

Standard InChI:  InChI=1S/C23H24F3N5O3/c24-23(25,26)15-3-8-19(27-10-15)29-21(33)28-18-2-1-9-31(20(18)32)17-6-4-16(5-7-17)30-11-22(12-30)13-34-14-22/h3-8,10,18H,1-2,9,11-14H2,(H2,27,28,29,33)/t18-/m1/s1

Standard InChI Key:  IVRRSRDSAQPZOO-GOSISDBHSA-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: 475.47

Molecular Weight (Monoisotopic): 475.1831

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 86.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.80

CX Basic pKa: 2.97

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.71

Np Likeness Score: -1.46

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