ID: ALA5277178

Max Phase: Preclinical

Molecular Formula: C26H25F2N3O4

Molecular Weight: 481.50

Representations

Canonical SMILES:  COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3ccc4cc(OC)ccc4c3)CC2)c(F)c1

Standard InChI:  InChI=1S/C26H25F2N3O4/c1-34-17-6-4-14-9-16(5-3-15(14)10-17)26(7-8-26)31-25(33)30-23-19(13-29-24(23)32)22-20(27)11-18(35-2)12-21(22)28/h3-6,9-12,19,23H,7-8,13H2,1-2H3,(H,29,32)(H2,30,31,33)/t19-,23-/m0/s1

Standard InChI Key:  LJTGSYZLMLQCLE-CVDCTZTESA-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: 481.50

Molecular Weight (Monoisotopic): 481.1813

AlogP: 3.71

#Rotatable Bonds: 6

Polar Surface Area: 88.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -0.38

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