ID: ALA3763755

Max Phase: Preclinical

Molecular Formula: C12H12BrClN4S

Molecular Weight: 323.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.N=C(N)N/N=C/c1ccc(-c2ccc(Br)cc2)s1

Standard InChI:  InChI=1S/C12H11BrN4S.ClH/c13-9-3-1-8(2-4-9)11-6-5-10(18-11)7-16-17-12(14)15;/h1-7H,(H4,14,15,17);1H/b16-7+;

Standard InChI Key:  IBWANRCPGAVHES-OYXUYBEVSA-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: 323.22

Molecular Weight (Monoisotopic): 321.9888

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 74.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.90

CX LogP: 3.29

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.46

Np Likeness Score: -1.61

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