ID: ALA2288977

Max Phase: Preclinical

Molecular Formula: C18H11Cl3N4O2S2

Molecular Weight: 485.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=c1nc(COc2ccc(Cl)cc2Cl)n2nc(COc3ccc(Cl)cc3)sc2n1

Standard InChI:  InChI=1S/C18H11Cl3N4O2S2/c19-10-1-4-12(5-2-10)26-9-16-24-25-15(22-17(28)23-18(25)29-16)8-27-14-6-3-11(20)7-13(14)21/h1-7H,8-9H2

Standard InChI Key:  DGHNAJXNEBBXCP-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: 485.81

Molecular Weight (Monoisotopic): 483.9389

AlogP: 6.03

#Rotatable Bonds: 6

Polar Surface Area: 61.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.31

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