ID: ALA2252355

Max Phase: Preclinical

Molecular Formula: C20H22N6S2

Molecular Weight: 410.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C(N/N=C/c1ccccc1)N1CCN(C(=S)N/N=C/c2ccccc2)CC1

Standard InChI:  InChI=1S/C20H22N6S2/c27-19(23-21-15-17-7-3-1-4-8-17)25-11-13-26(14-12-25)20(28)24-22-16-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,27)(H,24,28)/b21-15+,22-16+

Standard InChI Key:  CFYHYLHXOAYNRM-YHARCJFQSA-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: 410.57

Molecular Weight (Monoisotopic): 410.1347

AlogP: 2.42

#Rotatable Bonds: 4

Polar Surface Area: 55.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa: 2.97

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.04

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