(2'E)-1-(3,17beta-dihydroxy-1,3,5(10)-estratrienyl)-3'-(4''-benzyloxyphenyl)prop-2'-en-1'-one

ID: ALA4550270

PubChem CID: 155550489

Max Phase: Preclinical

Molecular Formula: C34H36O4

Molecular Weight: 508.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4cc(C(=O)/C=C/c5ccc(OCc6ccccc6)cc5)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C34H36O4/c1-34-18-17-26-27(30(34)14-16-33(34)37)13-10-24-19-32(36)29(20-28(24)26)31(35)15-9-22-7-11-25(12-8-22)38-21-23-5-3-2-4-6-23/h2-9,11-12,15,19-20,26-27,30,33,36-37H,10,13-14,16-18,21H2,1H3/b15-9+/t26-,27+,30-,33-,34-/m0/s1

Standard InChI Key:  LEOWSYBFIRTQRP-FAIBGYDESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4550270

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.66

Molecular Weight (Monoisotopic): 508.2614

AlogP: 7.08

#Rotatable Bonds: 6

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.50

CX Basic pKa: ┄

CX LogP: 7.88

CX LogD: 7.63

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: 1.08

References

1. Wang C, Li L, Fu D, Qin T, Ran Y, Xu F, Du X, Gao H, Sun S, Yang T, Zhang X, Huo J, Zhao W, Zhang Z, Shi X..  (2019)  Discovery of chalcone-modified estradiol analogs as antitumour agents that Inhibit tumour angiogenesis and epithelial to mesenchymal transition.,  176  [PMID:31102934] [10.1016/j.ejmech.2019.04.071]

Source

Source(1):

• Scientific Literature