ID: ALA2252359

Max Phase: Preclinical

Molecular Formula: C20H20N8O4S2

Molecular Weight: 500.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(/C=N/NC(=S)N2CCN(C(=S)N/N=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1

Standard InChI:  InChI=1S/C20H20N8O4S2/c29-27(30)17-5-1-15(2-6-17)13-21-23-19(33)25-9-11-26(12-10-25)20(34)24-22-14-16-3-7-18(8-4-16)28(31)32/h1-8,13-14H,9-12H2,(H,23,33)(H,24,34)/b21-13+,22-14+

Standard InChI Key:  HGPFRHZWAWIGEO-JFMUQQRKSA-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: 500.57

Molecular Weight (Monoisotopic): 500.1049

AlogP: 2.24

#Rotatable Bonds: 6

Polar Surface Area: 141.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 2.06

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.15

References

1. Chandra R, Pandey OP, Sengupta SK..  (2005)  Organophosphorus derivatives containing piperazine dithiosemicarbazones as chemotherapeutants against fungal pathogens of sugarcane.,  53  (6): [PMID:15769154] [10.1021/jf040134m]

Source

Source(1):

• Scientific Literature