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

ID: ALA4762030

Chembl Id: CHEMBL4762030

PubChem CID: 122582993

Max Phase: Preclinical

Molecular Formula: C18H15F4N3O3

Molecular Weight: 397.33

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H15F4N3O3/c1-28-9-5-13(21)15(14(22)6-9)10-7-23-17(26)16(10)25-18(27)24-8-2-3-11(19)12(20)4-8/h2-6,10,16H,7H2,1H3,(H,23,26)(H2,24,25,27)/t10-,16-/m0/s1

Standard InChI Key:  UHZNFPNDZKAXNZ-QFYYESIMSA-N

Alternative Forms

1. Parent:

   

   ALA4762030

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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: 397.33

Molecular Weight (Monoisotopic): 397.1050

AlogP: 2.66

#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: 12.32

CX Basic pKa: ┄

CX LogP: 2.12

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.00

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