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

ID: ALA5268402

Chembl Id: CHEMBL5268402

Max Phase: Preclinical

Molecular Formula: C42H52NO11P

Molecular Weight: 777.85

Names and Identifiers

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

Standard InChI:  InChI=1S/C42H52NO11P/c1-8-53-55(45,54-9-2)42(33-18-22-35(46-3)23-19-33)43-34-20-15-30(16-21-34)11-10-12-40(44)52-26-25-51-37-27-31(17-24-36(37)47-4)13-14-32-28-38(48-5)41(50-7)39(29-32)49-6/h13-24,27-29,42-43H,8-12,25-26H2,1-7H3/b14-13-

Standard InChI Key:  NIYGCIKPYJZPQZ-YPKPFQOOSA-N

Alternative Forms

1. Parent:

   

   ALA5268402

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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: 777.85

Molecular Weight (Monoisotopic): 777.3278

AlogP: 9.22

#Rotatable Bonds: 23

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: 12.65

CX Basic pKa: 0.26

CX LogP: 7.74

CX LogD: 7.74

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: -0.24

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