3-tert-Butyl-7-[(2, 4, 5-trichlorophenoxy)methyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

ID: ALA3322426

Chembl Id: CHEMBL3322426

PubChem CID: 118710124

Max Phase: Preclinical

Molecular Formula: C15H13Cl3N4O2S

Molecular Weight: 419.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1nnc2sc(COc3cc(Cl)c(Cl)cc3Cl)nn2c1=O

Standard InChI:  InChI=1S/C15H13Cl3N4O2S/c1-15(2,3)12-13(23)22-14(20-19-12)25-11(21-22)6-24-10-5-8(17)7(16)4-9(10)18/h4-5H,6H2,1-3H3

Standard InChI Key:  YUOVAJIBKFAIBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322426

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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: 419.72

Molecular Weight (Monoisotopic): 417.9825

AlogP: 4.38

#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: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -2.03

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