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

ID: ALA5285794

Chembl Id: CHEMBL5285794

Max Phase: Preclinical

Molecular Formula: C40H48NO10P

Molecular Weight: 733.79

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(C)cc1

Standard InChI:  InChI=1S/C40H48NO10P/c1-8-50-52(43,51-9-2)40(32-17-10-28(3)11-18-32)41-33-19-14-30(15-20-33)27-38(42)49-23-22-48-35-24-29(16-21-34(35)44-4)12-13-31-25-36(45-5)39(47-7)37(26-31)46-6/h10-21,24-26,40-41H,8-9,22-23,27H2,1-7H3/b13-12-

Standard InChI Key:  XCHCPIMRHIXPAZ-SEYXRHQNSA-N

Alternative Forms

1. Parent:

   

   ALA5285794

   ---

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: 733.79

Molecular Weight (Monoisotopic): 733.3016

AlogP: 8.74

#Rotatable Bonds: 20

Polar Surface Area: 120.01

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.64

CX Basic pKa: 0.25

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: -0.35

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