2-(2-{[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl}-2H-1,2,3-triazol-4-yl)-1-[2-methyl-5-(3-methylphenyl)-1,3-oxazol-4-yl]ethan-1-one

ID: ALA5274258

Chembl Id: CHEMBL5274258

Max Phase: Preclinical

Molecular Formula: C21H19F2N5O3

Molecular Weight: 427.41

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2oc(C)nc2C(=O)Cc2cnn(Cc3nc(C(C)(F)F)co3)n2)c1

Standard InChI:  InChI=1S/C21H19F2N5O3/c1-12-5-4-6-14(7-12)20-19(25-13(2)31-20)16(29)8-15-9-24-28(27-15)10-18-26-17(11-30-18)21(3,22)23/h4-7,9,11H,8,10H2,1-3H3

Standard InChI Key:  XLPRMORZRATONW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274258

   ---

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

Calculated Properties

Molecular Weight: 427.41

Molecular Weight (Monoisotopic): 427.1456

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 99.84

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.89

CX Basic pKa: ┄

CX LogP: 2.80

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.02

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