ID: ALA3323531

Max Phase: Preclinical

Molecular Formula: C16H17N7O2S2

Molecular Weight: 403.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(CC(=O)NNC(=S)Nc2ccccc2)c1=O

Standard InChI:  InChI=1S/C16H17N7O2S2/c17-23-13(9-12-7-4-8-27-12)21-22(16(23)25)10-14(24)19-20-15(26)18-11-5-2-1-3-6-11/h1-8H,9-10,17H2,(H,19,24)(H2,18,20,26)

Standard InChI Key:  JJPIEOKKQJCARV-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: 403.49

Molecular Weight (Monoisotopic): 403.0885

AlogP: 0.43

#Rotatable Bonds: 5

Polar Surface Area: 119.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.76

CX Basic pKa: 2.30

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.28

Np Likeness Score: -2.70

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