ID: ALA2424746

Max Phase: Preclinical

Molecular Formula: C23H17Cl5O4S2

Molecular Weight: 598.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)CCSC1=C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C23H17Cl5O4S2/c1-2-3-9-32-13(29)8-10-33-22-19(30)11-6-4-5-7-12(11)20(31)23(22)34-21-17(27)15(25)14(24)16(26)18(21)28/h4-7H,2-3,8-10H2,1H3

Standard InChI Key:  JUHXXBFXGDPQIW-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: 598.78

Molecular Weight (Monoisotopic): 595.9011

AlogP: 8.80

#Rotatable Bonds: 9

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.74

CX LogD: 7.74

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -0.31

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