ID: ALA3323538

Max Phase: Preclinical

Molecular Formula: C17H17N7OS2

Molecular Weight: 399.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2c(S)nnc2Cn2nc(Cc3cccs3)n(N)c2=O)cc1

Standard InChI:  InChI=1S/C17H17N7OS2/c1-11-4-6-12(7-5-11)23-15(19-20-16(23)26)10-22-17(25)24(18)14(21-22)9-13-3-2-8-27-13/h2-8H,9-10,18H2,1H3,(H,20,26)

Standard InChI Key:  CNVKXNNXVYMGOF-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: 399.51

Molecular Weight (Monoisotopic): 399.0936

AlogP: 1.64

#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: 7.66

CX Basic pKa: 2.61

CX LogP: 3.01

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -2.45

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