1-[(3S,4R)-4-(2,6-difluoro-4-methoxy-phenyl)-2-oxo-pyrrolidin-3-yl]-3-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]urea

ID: ALA5283221

Max Phase: Preclinical

Molecular Formula: C22H20F5N3O3

Molecular Weight: 469.41

Names and Identifiers

Canonical SMILES:  COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)NC2(c3cccc(C(F)(F)F)c3)CC2)c(F)c1

Standard InChI:  InChI=1S/C22H20F5N3O3/c1-33-13-8-15(23)17(16(24)9-13)14-10-28-19(31)18(14)29-20(32)30-21(5-6-21)11-3-2-4-12(7-11)22(25,26)27/h2-4,7-9,14,18H,5-6,10H2,1H3,(H,28,31)(H2,29,30,32)/t14-,18-/m0/s1

Standard InChI Key:  UUIUVXKSLUPIBR-KSSFIOAISA-N

Molfile:  

 
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283221

   ---

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: 469.41

Molecular Weight (Monoisotopic): 469.1425

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.51

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -0.72

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