ID: ALA3323543

Max Phase: Preclinical

Molecular Formula: C15H15N7O2S

Molecular Weight: 357.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(CC(=O)N/N=C/c2cccnc2)c1=O

Standard InChI:  InChI=1S/C15H15N7O2S/c16-22-13(7-12-4-2-6-25-12)20-21(15(22)24)10-14(23)19-18-9-11-3-1-5-17-8-11/h1-6,8-9H,7,10,16H2,(H,19,23)/b18-9+

Standard InChI Key:  HASTUUBRJQPBPL-GIJQJNRQSA-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: 357.40

Molecular Weight (Monoisotopic): 357.1008

AlogP: -0.04

#Rotatable Bonds: 6

Polar Surface Area: 120.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.65

CX Basic pKa: 4.38

CX LogP: 0.71

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -2.68

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