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

ID: ALA4790836

Chembl Id: CHEMBL4790836

PubChem CID: 122583080

Max Phase: Preclinical

Molecular Formula: C19H19F2N3O4

Molecular Weight: 391.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(C)c(O)c2)c(F)c1

Standard InChI:  InChI=1S/C19H19F2N3O4/c1-9-3-4-10(5-15(9)25)23-19(27)24-17-12(8-22-18(17)26)16-13(20)6-11(28-2)7-14(16)21/h3-7,12,17,25H,8H2,1-2H3,(H,22,26)(H2,23,24,27)/t12-,17-/m0/s1

Standard InChI Key:  SMNSHRFMQNHFJB-SJCJKPOMSA-N

Alternative Forms

1. Parent:

   

   ALA4790836

   ---

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: 391.37

Molecular Weight (Monoisotopic): 391.1344

AlogP: 2.39

#Rotatable Bonds: 4

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.52

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