ID: ALA5273168

Max Phase: Preclinical

Molecular Formula: C21H24F2N4O5

Molecular Weight: 450.44

Representations

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H]2/C(=N/OCCO)NC[C@H]2c2c(F)cc(OC)cc2F)cc1

Standard InChI:  InChI=1S/C21H24F2N4O5/c1-30-13-5-3-12(4-6-13)25-21(29)26-19-15(11-24-20(19)27-32-8-7-28)18-16(22)9-14(31-2)10-17(18)23/h3-6,9-10,15,19,28H,7-8,11H2,1-2H3,(H,24,27)(H2,25,26,29)/t15-,19-/m0/s1

Standard InChI Key:  KHUJKCOEDZNOPL-KXBFYZLASA-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: 450.44

Molecular Weight (Monoisotopic): 450.1715

AlogP: 2.18

#Rotatable Bonds: 8

Polar Surface Area: 113.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.17

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.58

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