1-{2,4-Dimethoxy-5-[3-(3,4-dimethoxyphenyl)-2-propenoyl]phenyl}-3-(3,4-dimethoxyphenyl)-2-propen-1-one

ID: ALA2282413

PubChem CID: 76316235

Max Phase: Preclinical

Molecular Formula: C30H30O8

Molecular Weight: 518.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2cc(C(=O)/C=C/c3ccc(OC)c(OC)c3)c(OC)cc2OC)cc1OC

Standard InChI:  InChI=1S/C30H30O8/c1-33-25-13-9-19(15-29(25)37-5)7-11-23(31)21-17-22(28(36-4)18-27(21)35-3)24(32)12-8-20-10-14-26(34-2)30(16-20)38-6/h7-18H,1-6H3/b11-7+,12-8+

Standard InChI Key:  ZEALIXUZVXSYRI-MKICQXMISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2282413

   (E)-3-(3,4-dimethoxyphenyl)-1-[5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2,4-dimethoxyphenyl]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: 518.56

Molecular Weight (Monoisotopic): 518.1941

AlogP: 5.53

#Rotatable Bonds: 12

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: 0.09

References

1. Husain A, Ahmad A, Mkhalid IAI, Mishra R, Rashid M.  (2013)  Synthesis and antimicrobial activity of bischalcone derivatives,  22  (4): [10.1007/s00044-012-0137-4]

Source

Source(1):

• Scientific Literature