(E)-1-(4-(4-Methoxybenzoyl)piperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one

ID: ALA3262888

Chembl Id: CHEMBL3262888

PubChem CID: 36294314

Max Phase: Preclinical

Molecular Formula: C22H24N2O4

Molecular Weight: 380.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1

Standard InChI:  InChI=1S/C22H24N2O4/c1-27-19-8-3-17(4-9-19)5-12-21(25)23-13-15-24(16-14-23)22(26)18-6-10-20(28-2)11-7-18/h3-12H,13-16H2,1-2H3/b12-5+

Standard InChI Key:  VDNZNRMNHMVISM-LFYBBSHMSA-N

Alternative Forms

1. Parent:

   

   ALA3262888

   (E)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(4-methoxyphenyl)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: 380.44

Molecular Weight (Monoisotopic): 380.1736

AlogP: 2.70

#Rotatable Bonds: 5

Polar Surface Area: 59.08

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -0.59

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