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

ID: ALA250163

PubChem CID: 24745225

Max Phase: Preclinical

Molecular Formula: C29H29N3O5

Molecular Weight: 499.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCN(c3ccccc3OC)CC2)cc1

Standard InChI:  InChI=1S/C29H29N3O5/c1-35-23-11-7-21(8-12-23)9-14-26(33)22-10-13-25-28(19-22)37-29(34)32(25)20-30-15-17-31(18-16-30)24-5-3-4-6-27(24)36-2/h3-14,19H,15-18,20H2,1-2H3/b14-9+

Standard InChI Key:  JZTRNHQCUWOLCP-NTEUORMPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA250163

   3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-(4-methoxyphenyl)prop-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: 499.57

Molecular Weight (Monoisotopic): 499.2107

AlogP: 4.29

#Rotatable Bonds: 8

Polar Surface Area: 77.15

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.10

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