(E)-3-(3-Fluoro-4-methylphenyl)-1-(4-(2-phenylacetyl)piperazin-1-yl)prop-2-en-1-one

ID: ALA3262883

Chembl Id: CHEMBL3262883

PubChem CID: 86579939

Max Phase: Preclinical

Molecular Formula: C22H23FN2O2

Molecular Weight: 366.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(/C=C/C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1F

Standard InChI:  InChI=1S/C22H23FN2O2/c1-17-7-8-19(15-20(17)23)9-10-21(26)24-11-13-25(14-12-24)22(27)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b10-9+

Standard InChI Key:  NGIXJVXQSKKFLC-MDZDMXLPSA-N

Alternative Forms

1. Parent:

   

   ALA3262883

   (E)-3-(3-fluoro-4-methyl-phenyl)-1-[4-(2-phenylacetyl)piperazin-1-yl]prop-2-en-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.44

Molecular Weight (Monoisotopic): 366.1744

AlogP: 3.06

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -1.01

References

1. Gessier F, Preuss I, Yin H, Rosenkilde MM, Laurent S, Endres R, Chen YA, Marsilje TH, Seuwen K, Nguyen DG, Sailer AW..  (2014)  Identification and characterization of small molecule modulators of the Epstein-Barr virus-induced gene 2 (EBI2) receptor.,  57  (8): [PMID:24678947] [10.1021/jm4019355]

Source

Source(1):

• Scientific Literature