ID: ALA2252244

Max Phase: Preclinical

Molecular Formula: C20H20Cl2N6S2

Molecular Weight: 479.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C(N/N=C/c1ccc(Cl)cc1)N1CCN(C(=S)N/N=C/c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C20H20Cl2N6S2/c21-17-5-1-15(2-6-17)13-23-25-19(29)27-9-11-28(12-10-27)20(30)26-24-14-16-3-7-18(22)8-4-16/h1-8,13-14H,9-12H2,(H,25,29)(H,26,30)/b23-13+,24-14+

Standard InChI Key:  RWJZIYYVEVGXEI-RNIAWFEPSA-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: 479.46

Molecular Weight (Monoisotopic): 478.0568

AlogP: 3.73

#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: 2.43

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.40

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