ID: ALA3323536

Max Phase: Preclinical

Molecular Formula: C16H14BrN7OS2

Molecular Weight: 464.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(Cc2nnc(S)n2-c2ccc(Br)cc2)c1=O

Standard InChI:  InChI=1S/C16H14BrN7OS2/c17-10-3-5-11(6-4-10)23-14(19-20-15(23)26)9-22-16(25)24(18)13(21-22)8-12-2-1-7-27-12/h1-7H,8-9,18H2,(H,20,26)

Standard InChI Key:  NSGVRAAMVXCTEE-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: 464.37

Molecular Weight (Monoisotopic): 462.9885

AlogP: 2.09

#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: 7.30

CX Basic pKa: 2.61

CX LogP: 3.26

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -2.46

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