ID: ALA3323540

Max Phase: Preclinical

Molecular Formula: C17H18N6O3S

Molecular Weight: 386.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)Cn2nc(Cc3cccs3)n(N)c2=O)cc1

Standard InChI:  InChI=1S/C17H18N6O3S/c1-26-13-6-4-12(5-7-13)10-19-20-16(24)11-22-17(25)23(18)15(21-22)9-14-3-2-8-27-14/h2-8,10H,9,11,18H2,1H3,(H,20,24)/b19-10+

Standard InChI Key:  QOZRHTLXSZNGFE-VXLYETTFSA-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: 386.44

Molecular Weight (Monoisotopic): 386.1161

AlogP: 0.57

#Rotatable Bonds: 7

Polar Surface Area: 116.53

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: 2.39

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -2.35

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