(1E,4E)-6-(1-(2-thiophenecarbonylthio)nonyl)-5,8-dimethoxy-1,4-naphthoquinone-dioxime

ID: ALA4522322

PubChem CID: 155542997

Max Phase: Preclinical

Molecular Formula: C26H32N2O5S2

Molecular Weight: 516.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(SC(=O)c1cccs1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O

Standard InChI:  InChI=1S/C26H32N2O5S2/c1-4-5-6-7-8-9-11-21(35-26(29)22-12-10-15-34-22)17-16-20(32-2)23-18(27-30)13-14-19(28-31)24(23)25(17)33-3/h10,12-16,21,30-31H,4-9,11H2,1-3H3/b27-18+,28-19+

Standard InChI Key:  QONZBEUWMQVQRJ-UKOHILRMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522322

   ---

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: 516.69

Molecular Weight (Monoisotopic): 516.1753

AlogP: 7.06

#Rotatable Bonds: 12

Polar Surface Area: 100.71

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.96

CX Basic pKa: ┄

CX LogP: 6.99

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: -0.05

References

1. Huang G, Dong JY, Zhang QJ, Meng QQ, Zhao HR, Zhu BQ, Li SS..  (2019)  Discovery and synthesis of sulfur-containing 6-substituted 5,8-dimethoxy-1,4-naphthoquinone oxime derivatives as new and potential anti-MDR cancer agents.,  165  [PMID:30677614] [10.1016/j.ejmech.2019.01.005]

Source

Source(1):

• Scientific Literature