2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 2-methoxybenzoate

ID: ALA5277917

Max Phase: Preclinical

Molecular Formula: C26H24O7

Molecular Weight: 448.47

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2OC)c1

Standard InChI:  InChI=1S/C26H24O7/c1-29-18-11-12-19(21(27)13-9-17-10-14-23(31-3)25(15-17)32-4)24(16-18)33-26(28)20-7-5-6-8-22(20)30-2/h5-16H,1-4H3/b13-9+

Standard InChI Key:  FJNYTYLIQLWGIO-UKTHLTGXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277917

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.47

Molecular Weight (Monoisotopic): 448.1522

AlogP: 4.84

#Rotatable Bonds: 9

Polar Surface Area: 80.29

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -0.20

References

1. Stefan K, Schmitt SM, Wiese M..  (2017)  9-Deazapurines as Broad-Spectrum Inhibitors of the ABC Transport Proteins P-Glycoprotein, Multidrug Resistance-Associated Protein 1, and Breast Cancer Resistance Protein.,  60  (21): [PMID:29016119] [10.1021/acs.jmedchem.7b00788]

Source

Source(1):

• Scientific Literature