ID: ALA3323544

Max Phase: Preclinical

Molecular Formula: C23H20N6O2S

Molecular Weight: 444.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1nc(Cc2cccs2)n(/N=C/c2ccccc2)c1=O)N/N=C/c1ccccc1

Standard InChI:  InChI=1S/C23H20N6O2S/c30-22(26-24-15-18-8-3-1-4-9-18)17-28-23(31)29(25-16-19-10-5-2-6-11-19)21(27-28)14-20-12-7-13-32-20/h1-13,15-16H,14,17H2,(H,26,30)/b24-15+,25-16+

Standard InChI Key:  WNMISVFAQDEAEE-FEZYOMQXSA-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: 444.52

Molecular Weight (Monoisotopic): 444.1368

AlogP: 2.73

#Rotatable Bonds: 8

Polar Surface Area: 93.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.65

CX Basic pKa: 1.59

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -2.18

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