(1E,4E)-6-(1-(3,4-dimethoxybenzoylthio)nonyl)-5,8-dimethoxy-1,4-naphthoquinone-dioxime

ID: ALA4522076

PubChem CID: 155542905

Max Phase: Preclinical

Molecular Formula: C30H38N2O7S

Molecular Weight: 570.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(SC(=O)c1ccc(OC)c(OC)c1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O

Standard InChI:  InChI=1S/C30H38N2O7S/c1-6-7-8-9-10-11-12-26(40-30(33)19-13-16-23(36-2)24(17-19)37-3)20-18-25(38-4)27-21(31-34)14-15-22(32-35)28(27)29(20)39-5/h13-18,26,34-35H,6-12H2,1-5H3/b31-21+,32-22+

Standard InChI Key:  UFRPMRPJKWFXNC-RWRHWQIFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522076

   ---

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: 570.71

Molecular Weight (Monoisotopic): 570.2400

AlogP: 7.01

#Rotatable Bonds: 14

Polar Surface Area: 119.17

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.00

CX Basic pKa: ┄

CX LogP: 6.76

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: 0.25

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