1-[(3S,4R)-4-(2,6-Difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

ID: ALA4781596

Chembl Id: CHEMBL4781596

PubChem CID: 122583076

Max Phase: Preclinical

Molecular Formula: C18H16F3N3O3

Molecular Weight: 379.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1

Standard InChI:  InChI=1S/C18H16F3N3O3/c1-27-11-6-13(20)15(14(21)7-11)12-8-22-17(25)16(12)24-18(26)23-10-4-2-9(19)3-5-10/h2-7,12,16H,8H2,1H3,(H,22,25)(H2,23,24,26)/t12-,16-/m0/s1

Standard InChI Key:  OQDKZJYHCUFKRI-LRDDRELGSA-N

Alternative Forms

1. Parent:

   

   ALA4781596

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.34

Molecular Weight (Monoisotopic): 379.1144

AlogP: 2.52

#Rotatable Bonds: 4

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: 12.79

CX Basic pKa: ┄

CX LogP: 1.98

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.83

References

1. Asahina Y,Wurtz NR,Arakawa K,Carson N,Fujii K,Fukuchi K,Garcia R,Hsu MY,Ishiyama J,Ito B,Kick E,Lupisella J,Matsushima S,Ohata K,Ostrowski J,Saito Y,Tsuda K,Villarreal F,Yamada H,Yamaoka T,Wexler R,Gordon D,Kohno Y.  (2020)  Discovery of BMS-986235/LAR-1219: A Potent Formyl Peptide Receptor 2 (FPR2) Selective Agonist for the Prevention of Heart Failure.,  63  (17): [PMID:32407089] [10.1021/acs.jmedchem.9b02101]

Source

Source(1):

• Scientific Literature