ID: ALA3323529

Max Phase: Preclinical

Molecular Formula: C9H12N6O2S

Molecular Weight: 268.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)Cn1nc(Cc2cccs2)n(N)c1=O

Standard InChI:  InChI=1S/C9H12N6O2S/c10-12-8(16)5-14-9(17)15(11)7(13-14)4-6-2-1-3-18-6/h1-3H,4-5,10-11H2,(H,12,16)

Standard InChI Key:  ZZXBTWRULQPAPF-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: 268.30

Molecular Weight (Monoisotopic): 268.0742

AlogP: -1.60

#Rotatable Bonds: 4

Polar Surface Area: 120.96

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.16

CX Basic pKa: 2.68

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.35

Np Likeness Score: -2.69

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