3-((4-benzyl-1-piperazinyl)methyl)-6-(3-phenyl-2-propenoyl)-2(3H)-benzoxazolone

ID: ALA249962

PubChem CID: 24745067

Max Phase: Preclinical

Molecular Formula: C28H27N3O3

Molecular Weight: 453.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)c1ccc2c(c1)oc(=O)n2CN1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C28H27N3O3/c32-26(14-11-22-7-3-1-4-8-22)24-12-13-25-27(19-24)34-28(33)31(25)21-30-17-15-29(16-18-30)20-23-9-5-2-6-10-23/h1-14,19H,15-18,20-21H2/b14-11+

Standard InChI Key:  BANMNJRWUOGDGS-SDNWHVSQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA249962

   3-[(4-benzylpiperazin-1-yl)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-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: 453.54

Molecular Weight (Monoisotopic): 453.2052

AlogP: 4.27

#Rotatable Bonds: 7

Polar Surface Area: 58.69

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 4.81

CX LogD: 4.43

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.02

References

1. Ivanova Y, Momekov G, Petrov O, Karaivanova M, Kalcheva V..  (2007)  Cytotoxic Mannich bases of 6-(3-aryl-2-propenoyl)-2(3H)-benzoxazolones.,  42  (11): [PMID:17459529] [10.1016/j.ejmech.2007.02.019]

Source

Source(1):

• Scientific Literature