ID: ALA1910539

Max Phase: Preclinical

Molecular Formula: C24H10N4O6S4

Molecular Weight: 578.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Sc2nc3ccc([N+](=O)[O-])cc3s2)=C(Sc2nc3ccc([N+](=O)[O-])cc3s2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C24H10N4O6S4/c29-19-13-3-1-2-4-14(13)20(30)22(38-24-26-16-8-6-12(28(33)34)10-18(16)36-24)21(19)37-23-25-15-7-5-11(27(31)32)9-17(15)35-23/h1-10H

Standard InChI Key:  UODLWHDAMVBSGI-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: 578.63

Molecular Weight (Monoisotopic): 577.9483

AlogP: 6.90

#Rotatable Bonds: 6

Polar Surface Area: 146.20

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.25

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.15

Np Likeness Score: -0.94

References

1. Ibis C, Tuyun AF, Ozsoy-Gunes Z, Bahar H, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V..  (2011)  Synthesis and biological evaluation of novel nitrogen- and sulfur-containing hetero-1,4-naphthoquinones as potent antifungal and antibacterial agents.,  46  (12): [PMID:22019185] [10.1016/j.ejmech.2011.09.048]

Source

Source(1):

• Scientific Literature