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

ID: ALA5286002

Chembl Id: CHEMBL5286002

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)c1cccc(OC)c1

Standard InChI:  InChI=1S/C40H48NO11P/c1-8-51-53(43,52-9-2)40(31-11-10-12-33(27-31)44-3)41-32-18-15-29(16-19-32)26-38(42)50-22-21-49-35-23-28(17-20-34(35)45-4)13-14-30-24-36(46-5)39(48-7)37(25-30)47-6/h10-20,23-25,27,40-41H,8-9,21-22,26H2,1-7H3/b14-13-

Standard InChI Key:  IDBPZWFHFXNHLJ-YPKPFQOOSA-N

Alternative Forms

1. Parent:

   

   ALA5286002

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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: -0.36

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