(1E,4E)-6-(1-(hexylthio)undecyl)-5,8-dimethoxy-1,4-naphthoquinone-dioxime

ID: ALA4483353

PubChem CID: 155540475

Max Phase: Preclinical

Molecular Formula: C29H46N2O4S

Molecular Weight: 518.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCC(SCCCCCC)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O

Standard InChI:  InChI=1S/C29H46N2O4S/c1-5-7-9-11-12-13-14-15-17-26(36-20-16-10-8-6-2)22-21-25(34-3)27-23(30-32)18-19-24(31-33)28(27)29(22)35-4/h18-19,21,26,32-33H,5-17,20H2,1-4H3/b30-23+,31-24+

Standard InChI Key:  UKIMFYUUQSZFDH-OQXOEEKASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483353

   ---

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: 518.76

Molecular Weight (Monoisotopic): 518.3178

AlogP: 8.52

#Rotatable Bonds: 18

Polar Surface Area: 83.64

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.22

CX Basic pKa: ┄

CX LogP: 8.57

CX LogD: 6.49

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.12

Np Likeness Score: 0.31

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