ID: ALA5265989

Max Phase: Preclinical

Molecular Formula: C28H28N4O4

Molecular Weight: 484.56

Representations

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3cccc(O)c3)CC2)cc1

Standard InChI:  InChI=1S/C28H28N4O4/c1-36-24-11-9-22(10-12-24)31-27(35)32-25(15-19-5-7-20(17-29)8-6-19)26(34)30-18-28(13-14-28)21-3-2-4-23(33)16-21/h2-12,16,25,33H,13-15,18H2,1H3,(H,30,34)(H2,31,32,35)/t25-/m0/s1

Standard InChI Key:  WJBNUROMRNQZJR-VWLOTQADSA-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: 484.56

Molecular Weight (Monoisotopic): 484.2111

AlogP: 3.85

#Rotatable Bonds: 9

Polar Surface Area: 123.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 36

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