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

ID: ALA3322424

Chembl Id: CHEMBL3322424

PubChem CID: 118710122

Max Phase: Preclinical

Molecular Formula: C17H18N4O3S

Molecular Weight: 358.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(OCc2nn3c(=O)c(C(C)(C)C)nnc3s2)cc1

Standard InChI:  InChI=1S/C17H18N4O3S/c1-10(22)11-5-7-12(8-6-11)24-9-13-20-21-15(23)14(17(2,3)4)18-19-16(21)25-13/h5-8H,9H2,1-4H3

Standard InChI Key:  DCRDRLOPQKQVIS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3322424

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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: 358.42

Molecular Weight (Monoisotopic): 358.1100

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 86.45

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.82

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