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

ID: ALA3322429

Chembl Id: CHEMBL3322429

PubChem CID: 118710127

Max Phase: Preclinical

Molecular Formula: C15H16N4O2S

Molecular Weight: 316.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1nnc2sc(COc3ccccc3)nn2c1=O

Standard InChI:  InChI=1S/C15H16N4O2S/c1-15(2,3)12-13(20)19-14(17-16-12)22-11(18-19)9-21-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Standard InChI Key:  CCNCEMXOSBVABP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322429

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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: 316.39

Molecular Weight (Monoisotopic): 316.0994

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -2.02

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