ID: ALA2288985

Max Phase: Preclinical

Molecular Formula: C17H13N3O2S

Molecular Weight: 323.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(OCc2nn3c(=O)c4ccccc4nc3s2)cc1

Standard InChI:  InChI=1S/C17H13N3O2S/c1-11-6-8-12(9-7-11)22-10-15-19-20-16(21)13-4-2-3-5-14(13)18-17(20)23-15/h2-9H,10H2,1H3

Standard InChI Key:  JDNRALNYJDZPQR-UHFFFAOYSA-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: 323.38

Molecular Weight (Monoisotopic): 323.0728

AlogP: 3.19

#Rotatable Bonds: 3

Polar Surface Area: 56.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.53

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -1.89

References

1. TIWARI N, DWIVEDI B, NIZAMUDDIN.  (1990)  Synthesis of Some 2-Aryloxymethyl-1, 3, 4-thiadiazolo[2, 3-b]-quinazolin-4-ones and 2-Aryloxymethyl-5-substituted-1, 3, 4-thiadiazolo[3, 2-a]-s-triazin-7-thiones as Potential Biocides,  15  (3): [10.1584/jpestics.15.357]

Source

Source(1):

• Scientific Literature