1-((3S,4R)-1-ethyl-4-(4-methoxyphenyl)-2-oxopyrrolidin-3-yl)-3-(4-fluorophenyl)urea

ID: ALA5288361

Chembl Id: CHEMBL5288361

Max Phase: Preclinical

Molecular Formula: C20H22FN3O3

Molecular Weight: 371.41

Names and Identifiers

Canonical SMILES:  CCN1C[C@@H](c2ccc(OC)cc2)[C@H](NC(=O)Nc2ccc(F)cc2)C1=O

Standard InChI:  InChI=1S/C20H22FN3O3/c1-3-24-12-17(13-4-10-16(27-2)11-5-13)18(19(24)25)23-20(26)22-15-8-6-14(21)7-9-15/h4-11,17-18H,3,12H2,1-2H3,(H2,22,23,26)/t17-,18-/m0/s1

Standard InChI Key:  BKPFGVITNMTKPC-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA5288361

   ---

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: 371.41

Molecular Weight (Monoisotopic): 371.1645

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: ┄

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.85

Np Likeness Score: -1.03

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