(Z)-2-(2-methoxy-5-(3,4,5-trimethoxystyryl)phenoxy)ethyl-2-(4-(((diethoxyphosphoryl)(4-methoxyphenyl)methyl)amino)phenyl)acetate

ID: ALA5272906

Chembl Id: CHEMBL5272906

Max Phase: Preclinical

Molecular Formula: C40H48NO11P

Molecular Weight: 749.79

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1

Standard InChI:  InChI=1S/C40H48NO11P/c1-8-51-53(43,52-9-2)40(31-15-19-33(44-3)20-16-31)41-32-17-12-29(13-18-32)27-38(42)50-23-22-49-35-24-28(14-21-34(35)45-4)10-11-30-25-36(46-5)39(48-7)37(26-30)47-6/h10-21,24-26,40-41H,8-9,22-23,27H2,1-7H3/b11-10-

Standard InChI Key:  DMYVJNQAJVBXBM-KHPPLWFESA-N

Alternative Forms

1. Parent:

   

   ALA5272906

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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: 749.79

Molecular Weight (Monoisotopic): 749.2965

AlogP: 8.44

#Rotatable Bonds: 21

Polar Surface Area: 129.24

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.64

CX Basic pKa: 0.25

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.04

Np Likeness Score: -0.30

References

1. Huang X, Chen Y, Zhong W, Liu Z, Zhang H, Zhang B, Wang H..  (2022)  Novel combretastatin A-4 derivative containing aminophosphonates as dual inhibitors of tubulin and matrix metalloproteinases for lung cancer treatment.,  244  [PMID:36252396] [10.1016/j.ejmech.2022.114817]

Source

Source(1):

• Scientific Literature