ID: ALA2424730

Max Phase: Preclinical

Molecular Formula: C22H10Cl4O2S2

Molecular Weight: 512.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Sc2cc(Cl)ccc2Cl)=C(Sc2cc(Cl)ccc2Cl)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C22H10Cl4O2S2/c23-11-5-7-15(25)17(9-11)29-21-19(27)13-3-1-2-4-14(13)20(28)22(21)30-18-10-12(24)6-8-16(18)26/h1-10H

Standard InChI Key:  WKZDKFQZLHHFFY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 512.27

Molecular Weight (Monoisotopic): 509.8876

AlogP: 8.48

#Rotatable Bonds: 4

Polar Surface Area: 34.14

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.43

CX LogD: 7.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.52

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