ID: ALA3323546

Max Phase: Preclinical

Molecular Formula: C19H16N6O2S3

Molecular Weight: 456.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1nc(Cc2cccs2)n(/N=C/c2cccs2)c1=O)N/N=C/c1cccs1

Standard InChI:  InChI=1S/C19H16N6O2S3/c26-18(22-20-11-15-5-2-8-29-15)13-24-19(27)25(21-12-16-6-3-9-30-16)17(23-24)10-14-4-1-7-28-14/h1-9,11-12H,10,13H2,(H,22,26)/b20-11+,21-12+

Standard InChI Key:  FOPRUVVVBGIMMY-HGEIODPWSA-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: 456.58

Molecular Weight (Monoisotopic): 456.0497

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 93.64

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.62

CX Basic pKa: 0.36

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -2.42

References

1. Ünver Y, Sancak K, Çelik F, Birinci E, Küçük M, Soylu S, Burnaz NA..  (2014)  New thiophene-1,2,4-triazole-5(3)-ones: highly bioactive thiosemicarbazides, structures of Schiff bases and triazole-thiols.,  84  [PMID:25063946] [10.1016/j.ejmech.2014.01.014]

Source

Source(1):

• Scientific Literature