1,7-Bis(4-((tert-butyldimethylsilyl)oxy)phenyl)-3-(2,4,6-trimethoxyphenyl)hept-4-yn-1-one

ID: ALA3092021

PubChem CID: 72724877

Max Phase: Preclinical

Molecular Formula: C40H56O6Si2

Molecular Weight: 689.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(C(C#CCCc2ccc(O[Si](C)(C)C(C)(C)C)cc2)CC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c(OC)c1

Standard InChI:  InChI=1S/C40H56O6Si2/c1-39(2,3)47(10,11)45-32-22-18-29(19-23-32)16-14-15-17-31(38-36(43-8)27-34(42-7)28-37(38)44-9)26-35(41)30-20-24-33(25-21-30)46-48(12,13)40(4,5)6/h18-25,27-28,31H,14,16,26H2,1-13H3

Standard InChI Key:  PRLFQHHCWWXLCB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3092021

   1,7-Bis[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(2,4,6-trimethoxyphenyl)hept-4-yn-1-one

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: 689.05

Molecular Weight (Monoisotopic): 688.3615

AlogP: ┄

#Rotatable Bonds: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. Campos CA, Gianino JB, Bailey BJ, Baluyut ME, Wiek C, Hanenberg H, Shannon HE, Pollok KE, Ashfeld BL..  (2013)  Design, synthesis, and evaluation of curcumin-derived arylheptanoids for glioblastoma and neuroblastoma cytotoxicity.,  23  (24): [PMID:24183537] [10.1016/j.bmcl.2013.09.095]

Source

Source(1):

• Scientific Literature