ID: ALA3323535

Max Phase: Preclinical

Molecular Formula: C16H15N7OS2

Molecular Weight: 385.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(Cc2nnc(S)n2-c2ccccc2)c1=O

Standard InChI:  InChI=1S/C16H15N7OS2/c17-23-13(9-12-7-4-8-26-12)20-21(16(23)24)10-14-18-19-15(25)22(14)11-5-2-1-3-6-11/h1-8H,9-10,17H2,(H,19,25)

Standard InChI Key:  GKJCICUSDOSFCJ-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: 385.48

Molecular Weight (Monoisotopic): 385.0780

AlogP: 1.33

#Rotatable Bonds: 5

Polar Surface Area: 96.55

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.61

CX Basic pKa: 2.61

CX LogP: 2.49

CX LogD: 2.30

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -2.44

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