ID: ALA3763675

Max Phase: Preclinical

Molecular Formula: C12H13ClN4O

Molecular Weight: 228.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(N)N/N=C/c1ccc(-c2ccccc2)o1

Standard InChI:  InChI=1S/C12H12N4O.ClH/c13-12(14)16-15-8-10-6-7-11(17-10)9-4-2-1-3-5-9;/h1-8H,(H4,13,14,16);1H/b15-8+;

Standard InChI Key:  IGNVBMZWWABVFD-TWNLEINFSA-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: 228.25

Molecular Weight (Monoisotopic): 228.1011

AlogP: 1.76

#Rotatable Bonds: 3

Polar Surface Area: 87.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.84

CX LogP: 1.59

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.42

Np Likeness Score: -1.28

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