ID: ALA2424731

Max Phase: Preclinical

Molecular Formula: C24H18O2S4

Molecular Weight: 466.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ccc(SC2=C(Sc3ccc(SC)cc3)C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C24H18O2S4/c1-27-15-7-11-17(12-8-15)29-23-21(25)19-5-3-4-6-20(19)22(26)24(23)30-18-13-9-16(28-2)10-14-18/h3-14H,1-2H3

Standard InChI Key:  GBLXXRGMGVEWML-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: 466.67

Molecular Weight (Monoisotopic): 466.0190

AlogP: 7.31

#Rotatable Bonds: 6

Polar Surface Area: 34.14

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.27

CX LogD: 6.27

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.42

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