ID: ALA2252293

Max Phase: Preclinical

Molecular Formula: C12H10N4OS

Molecular Weight: 258.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2cn[nH]c2[nH]c(=S)n1Cc1ccccc1

Standard InChI:  InChI=1S/C12H10N4OS/c17-11-9-6-13-15-10(9)14-12(18)16(11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15,18)

Standard InChI Key:  AGXOVDKZBSUHJR-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: 258.31

Molecular Weight (Monoisotopic): 258.0575

AlogP: 1.83

#Rotatable Bonds: 2

Polar Surface Area: 66.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.19

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.73

References

1. Vicentini CB, Romagnoli C, Andreotti E, Andreotti E, Mares D..  (2007)  Synthetic pyrazole derivatives as growth inhibitors of some phytopathogenic fungi.,  55  (25): [PMID:18001038] [10.1021/jf072077d]

Source

Source(1):

• Scientific Literature