(1E,4E)-6-(1-(3,4,5-trimethoxybenzoylthio)pentyl)-5,8-dimethoxy-1,4-naphthoquinone-dioxime

ID: ALA4538567

PubChem CID: 155549269

Max Phase: Preclinical

Molecular Formula: C27H32N2O8S

Molecular Weight: 544.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32N2O8S/c1-7-8-9-22(38-27(30)15-12-20(34-3)26(37-6)21(13-15)35-4)16-14-19(33-2)23-17(28-31)10-11-18(29-32)24(23)25(16)36-5/h10-14,22,31-32H,7-9H2,1-6H3/b28-17+,29-18+

Standard InChI Key:  NZYZTJMTTCHZBY-POAOKBCDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4538567

   ---

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: 544.63

Molecular Weight (Monoisotopic): 544.1879

AlogP: 5.46

#Rotatable Bonds: 11

Polar Surface Area: 128.40

Molecular Species: ACID

HBA: 11

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.99

CX Basic pKa: ┄

CX LogP: 4.83

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.28

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