ID: ALA3763935

Max Phase: Preclinical

Molecular Formula: C13H12ClN5S

Molecular Weight: 269.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N#Cc1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1

Standard InChI:  InChI=1S/C13H11N5S.ClH/c14-7-9-1-3-10(4-2-9)12-6-5-11(19-12)8-17-18-13(15)16;/h1-6,8H,(H4,15,16,18);1H/b17-8+;

Standard InChI Key:  DOLIKABHZFMOCQ-XIDBHWPPSA-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: 269.33

Molecular Weight (Monoisotopic): 269.0735

AlogP: 2.10

#Rotatable Bonds: 3

Polar Surface Area: 98.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.61

CX LogP: 2.38

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -1.88

References

1. Ajdačić V, Senerovic L, Vranić M, Pekmezovic M, Arsic-Arsnijevic V, Veselinovic A, Veselinovic J, Šolaja BA, Nikodinovic-Runic J, Opsenica IM..  (2016)  Synthesis and evaluation of thiophene-based guanylhydrazones (iminoguanidines) efficient against panel of voriconazole-resistant fungal isolates.,  24  (6): [PMID:26867487] [10.1016/j.bmc.2016.01.058]

Source

Source(1):

• Scientific Literature