diethyl '-4,4'-(3-hydroxy-5-oxohepta-1,3,6-triene-1,7-diyl)bis(2-methoxy-4,1-phenylene)disuccinate

ID: ALA4482879

PubChem CID: 155540522

Max Phase: Preclinical

Molecular Formula: C33H36O12

Molecular Weight: 624.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCC(=O)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(=O)CCC(=O)OCC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C33H36O12/c1-5-42-30(36)15-17-32(38)44-26-13-9-22(19-28(26)40-3)7-11-24(34)21-25(35)12-8-23-10-14-27(29(20-23)41-4)45-33(39)18-16-31(37)43-6-2/h7-14,19-21,34H,5-6,15-18H2,1-4H3/b11-7+,12-8+,24-21-

Standard InChI Key:  SKDNHNPKRBWDGR-PJXIRZHHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4482879

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 624.64

Molecular Weight (Monoisotopic): 624.2207

AlogP: 4.94

#Rotatable Bonds: 17

Polar Surface Area: 160.96

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.84

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.22

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: 0.35

References

1. Zhao S, Pi C, Ye Y, Zhao L, Wei Y..  (2019)  Recent advances of analogues of curcumin for treatment of cancer.,  180  [PMID:31336310] [10.1016/j.ejmech.2019.07.034]

Source

Source(1):

• Scientific Literature