ID: ALA5265951

Max Phase: Preclinical

Molecular Formula: C25H30ClN5O3

Molecular Weight: 484.00

Representations

Canonical SMILES:  O=C(Nc1ccc(Cl)cn1)N[C@@H]1CCCN(c2ccc(C3(CN4CCOCC4)CC3)cc2)C1=O

Standard InChI:  InChI=1S/C25H30ClN5O3/c26-19-5-8-22(27-16-19)29-24(33)28-21-2-1-11-31(23(21)32)20-6-3-18(4-7-20)25(9-10-25)17-30-12-14-34-15-13-30/h3-8,16,21H,1-2,9-15,17H2,(H2,27,28,29,33)/t21-/m1/s1

Standard InChI Key:  QAIFCCGTAIEYGT-OAQYLSRUSA-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: 484.00

Molecular Weight (Monoisotopic): 483.2037

AlogP: 3.42

#Rotatable Bonds: 6

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: 11.82

CX Basic pKa: 7.20

CX LogP: 2.77

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.66

Np Likeness Score: -1.58

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