ID: ALA2377023

Max Phase: Preclinical

Molecular Formula: C12H11N7O4S2

Molecular Weight: 381.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/N=N/c2c(N)n3nc(S(N)(=O)=O)sc3nc2=O)cc1

Standard InChI:  InChI=1S/C12H11N7O4S2/c1-23-7-4-2-6(3-5-7)16-17-8-9(13)19-11(15-10(8)20)24-12(18-19)25(14,21)22/h2-5H,13H2,1H3,(H2,14,21,22)/b17-16+

Standard InChI Key:  RALROKMGHFUAEZ-WUKNDPDISA-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: 381.40

Molecular Weight (Monoisotopic): 381.0314

AlogP: 0.80

#Rotatable Bonds: 4

Polar Surface Area: 167.39

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.13

CX Basic pKa:

CX LogP: 1.07

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.38

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