(E)-3-(4-(3,4,5-trimethoxybenzoyloxy)styryl)phenyl 3,4,5-trimethoxybenzoate

ID: ALA4537065

PubChem CID: 155548304

Max Phase: Preclinical

Molecular Formula: C34H32O10

Molecular Weight: 600.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Oc2ccc(/C=C/c3cccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c3)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C34H32O10/c1-37-27-17-23(18-28(38-2)31(27)41-5)33(35)43-25-14-12-21(13-15-25)10-11-22-8-7-9-26(16-22)44-34(36)24-19-29(39-3)32(42-6)30(20-24)40-4/h7-20H,1-6H3/b11-10+

Standard InChI Key:  SZKQPDLAALKARD-ZHACJKMWSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537065

   ---

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: 600.62

Molecular Weight (Monoisotopic): 600.1995

AlogP: 6.35

#Rotatable Bonds: 12

Polar Surface Area: 107.98

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.69

CX LogD: 6.69

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -0.04

References

1. Tan YJ, Ali A, Tee SY, Teo JT, Xi Y, Go ML, Lam Y..  (2019)  Galloyl esters of trans-stilbenes are inhibitors of FASN with anticancer activity on non-small cell lung cancer cells.,  182  [PMID:31422225] [10.1016/j.ejmech.2019.111597]

Source

Source(1):

• Scientific Literature