1,7-Bis-[(4,4-di-O-decanoyl)3-methoxy phenyl]-1,6-heptadiene-3,5-dione

ID: ALA1077033

PubChem CID: 46866178

Max Phase: Preclinical

Molecular Formula: C41H56O8

Molecular Weight: 676.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCCCCC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C41H56O8/c1-5-7-9-11-13-15-17-19-40(44)48-36-27-23-32(29-38(36)46-3)21-25-34(42)31-35(43)26-22-33-24-28-37(39(30-33)47-4)49-41(45)20-18-16-14-12-10-8-6-2/h21-30H,5-20,31H2,1-4H3/b25-21+,26-22+

Standard InChI Key:  ORQPYPZOTHSPAT-CDTUYSNOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1077033

   [4-[(1E,6E)-7-(4-decanoyloxy-3-methoxy-phenyl)-3,5-dioxo-hepta-1,6-dienyl]-2-methoxy-phenyl] decanoate

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: 676.89

Molecular Weight (Monoisotopic): 676.3975

AlogP: 10.05

#Rotatable Bonds: 26

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.63

CX Basic pKa: ┄

CX LogP: 11.57

CX LogD: 11.57

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 0.32

References

1. Singh RK, Rai D, Yadav D, Bhargava A, Balzarini J, De Clercq E..  (2010)  Synthesis, antibacterial and antiviral properties of curcumin bioconjugates bearing dipeptide, fatty acids and folic acid.,  45  (3): [PMID:20034711] [10.1016/j.ejmech.2009.12.002]

Source

Source(1):

• Scientific Literature