ID: ALA2229814

Max Phase: Preclinical

Molecular Formula: C9H8N2S2

Molecular Weight: 208.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSC(=S)n1cnc2ccccc21

Standard InChI:  InChI=1S/C9H8N2S2/c1-13-9(12)11-6-10-7-4-2-3-5-8(7)11/h2-6H,1H3

Standard InChI Key:  ARGUAEBBEMMFBN-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: 208.31

Molecular Weight (Monoisotopic): 208.0129

AlogP: 2.53

#Rotatable Bonds: 0

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.03

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.62

Np Likeness Score: -1.57

References

1. Pedras MS, Sarma-Mamillapalle VK..  (2012)  Metabolism and metabolites of dithiocarbamates in the plant pathogenic fungus Leptosphaeria maculans.,  60  (32): [PMID:22823278] [10.1021/jf302038a]

2. Kumar L, Lal N, Kumar V, Sarswat A, Jangir S, Bala V, Kumar L, Kushwaha B, Pandey AK, Siddiqi MI, Shukla PK, Maikhuri JP, Gupta G, Sharma VL..  (2013)  Azole-carbodithioate hybrids as vaginal anti-Candida contraceptive agents: design, synthesis and docking studies.,  70  [PMID:24140949] [10.1016/j.ejmech.2013.09.007]

Source

Source(1):

• Scientific Literature