ID: ALA3086194

Max Phase: Preclinical

Molecular Formula: C8H9N3S2

Molecular Weight: 211.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCCCSC(=S)n1ccnc1

Standard InChI:  InChI=1S/C8H9N3S2/c9-3-1-2-6-13-8(12)11-5-4-10-7-11/h4-5,7H,1-2,6H2

Standard InChI Key:  DJDXJWPFMNLKBO-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: 211.31

Molecular Weight (Monoisotopic): 211.0238

AlogP: 2.05

#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: 4.13

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.57

Np Likeness Score: -1.54

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