ID: ALA3323534

Max Phase: Preclinical

Molecular Formula: C17H19N7O2S2

Molecular Weight: 417.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=S)NNC(=O)Cn2nc(Cc3cccs3)n(N)c2=O)cc1

Standard InChI:  InChI=1S/C17H19N7O2S2/c1-11-4-6-12(7-5-11)19-16(27)21-20-15(25)10-23-17(26)24(18)14(22-23)9-13-3-2-8-28-13/h2-8H,9-10,18H2,1H3,(H,20,25)(H2,19,21,27)

Standard InChI Key:  PKGOJZJQRWPXJH-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: 417.52

Molecular Weight (Monoisotopic): 417.1042

AlogP: 0.74

#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: 10.82

CX Basic pKa: 2.30

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -2.73

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