ID: ALA3323539

Max Phase: Preclinical

Molecular Formula: C16H16N6O2S

Molecular Weight: 356.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(CC(=O)N/N=C/c2ccccc2)c1=O

Standard InChI:  InChI=1S/C16H16N6O2S/c17-22-14(9-13-7-4-8-25-13)20-21(16(22)24)11-15(23)19-18-10-12-5-2-1-3-6-12/h1-8,10H,9,11,17H2,(H,19,23)/b18-10+

Standard InChI Key:  NKBJQOJVLRUNNV-VCHYOVAHSA-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: 356.41

Molecular Weight (Monoisotopic): 356.1055

AlogP: 0.56

#Rotatable Bonds: 6

Polar Surface Area: 107.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.65

CX Basic pKa: 2.40

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -2.51

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