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

ID: ALA250377

PubChem CID: 24745063

Max Phase: Preclinical

Molecular Formula: C29H29N3O4

Molecular Weight: 483.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc3c(c2)oc(=O)n3CN2CCN(Cc3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C29H29N3O4/c1-35-25-11-7-22(8-12-25)9-14-27(33)24-10-13-26-28(19-24)36-29(34)32(26)21-31-17-15-30(16-18-31)20-23-5-3-2-4-6-23/h2-14,19H,15-18,20-21H2,1H3/b14-9+

Standard InChI Key:  WTLTVOHJEMEDDW-NTEUORMPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA250377

   3-[(4-benzylpiperazin-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: 483.57

Molecular Weight (Monoisotopic): 483.2158

AlogP: 4.27

#Rotatable Bonds: 8

Polar Surface Area: 67.92

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 4.66

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.00

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