3-tert-Butyl-7-[(4-hydroxyphenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

ID: ALA3322431

Chembl Id: CHEMBL3322431

PubChem CID: 118710129

Max Phase: Preclinical

Molecular Formula: C15H16N4O3S

Molecular Weight: 332.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1nnc2sc(COc3ccc(O)cc3)nn2c1=O

Standard InChI:  InChI=1S/C15H16N4O3S/c1-15(2,3)12-13(21)19-14(17-16-12)23-11(18-19)8-22-10-6-4-9(20)5-7-10/h4-7,20H,8H2,1-3H3

Standard InChI Key:  HLZDBTPFJHZFBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322431

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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

Calculated Properties

Molecular Weight: 332.39

Molecular Weight (Monoisotopic): 332.0943

AlogP: 2.13

#Rotatable Bonds: 3

Polar Surface Area: 89.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.61

References

1. Castelino PA, Naik P, Dasappa JP, Sujayraj RS, Sharath Chandra K, Chaluvaiah K, Nair R, Sandya Kumari MV, Kalthur G, Adiga SK..  (2014)  Synthesis of novel thiadiazolotriazin-4-ones and study of their mosquito-larvicidal and antibacterial properties.,  84  [PMID:25019476] [10.1016/j.ejmech.2014.06.072]

Source

Source(1):

• Scientific Literature