ID: ALA2377019

Max Phase: Preclinical

Molecular Formula: C14H14N6O3S2

Molecular Weight: 378.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(C2C(C#N)C(=O)N=C3SC(S(N)(=O)=O)=NN32)cc1

Standard InChI:  InChI=1S/C14H14N6O3S2/c1-19(2)9-5-3-8(4-6-9)11-10(7-15)12(21)17-13-20(11)18-14(24-13)25(16,22)23/h3-6,10-11H,1-2H3,(H2,16,22,23)

Standard InChI Key:  ZJQFYFPTWIOGPR-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: 378.44

Molecular Weight (Monoisotopic): 378.0569

AlogP: 0.44

#Rotatable Bonds: 2

Polar Surface Area: 132.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa: 4.82

CX LogP: 1.03

CX LogD: 1.03

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.33

References

1. El-Gohary NS, Shaaban MI..  (2013)  Synthesis, antimicrobial, antiquorum-sensing, antitumor and cytotoxic activities of new series of fused [1,3,4]thiadiazoles.,  63  [PMID:23474904] [10.1016/j.ejmech.2013.02.010]

Source

Source(1):

• Scientific Literature