ID: ALA3086208

Max Phase: Preclinical

Molecular Formula: C12H11N3S2

Molecular Weight: 261.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCCCSC(=S)n1cnc2ccccc21

Standard InChI:  InChI=1S/C12H11N3S2/c13-7-3-4-8-17-12(16)15-9-14-10-5-1-2-6-11(10)15/h1-2,5-6,9H,3-4,8H2

Standard InChI Key:  NDVPCVXLIDTUDA-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: 261.37

Molecular Weight (Monoisotopic): 261.0394

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 41.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.03

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: -1.56

References

1. 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