2,3-Bis((4-methoxybenzyl)thio)naphthalene-1,4-dione

ID: ALA2424729

PubChem CID: 73349199

Max Phase: Preclinical

Molecular Formula: C26H22O4S2

Molecular Weight: 462.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSC2=C(SCc3ccc(OC)cc3)C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C26H22O4S2/c1-29-19-11-7-17(8-12-19)15-31-25-23(27)21-5-3-4-6-22(21)24(28)26(25)32-16-18-9-13-20(30-2)14-10-18/h3-14H,15-16H2,1-2H3

Standard InChI Key:  QRTOPJGXZHTYCX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2424729

   2,3-Bis[(4-methoxyphenyl)methylsulfanyl]naphthalene-1,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 462.59

Molecular Weight (Monoisotopic): 462.0960

AlogP: 6.16

#Rotatable Bonds: 8

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.34

References

1. Ibis C, Tuyun AF, Bahar H, Ayla SS, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V.  (2013)  Nucleophilic substitution reactions of 1,4-naphthoquinone and biologic properties of novel S-, S,S-, N-, and N,S-substituted 1,4-naphthoquinone derivatives,  [10.1007/s00044-013-0806-y]

Source

Source(1):

• Scientific Literature