1-(5-Chlorothiophen-2-yl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea

ID: ALA4760897

Chembl Id: CHEMBL4760897

PubChem CID: 122583133

Max Phase: Preclinical

Molecular Formula: C16H14ClF2N3O3S

Molecular Weight: 401.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Cl)s2)c(F)c1

Standard InChI:  InChI=1S/C16H14ClF2N3O3S/c1-25-7-4-9(18)13(10(19)5-7)8-6-20-15(23)14(8)22-16(24)21-12-3-2-11(17)26-12/h2-5,8,14H,6H2,1H3,(H,20,23)(H2,21,22,24)/t8-,14-/m0/s1

Standard InChI Key:  NVJBPADADLIRSJ-RTHLEPHNSA-N

Alternative Forms

1. Parent:

   

   ALA4760897

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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: 401.82

Molecular Weight (Monoisotopic): 401.0412

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.70

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

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