ID: ALA2377017

Max Phase: Preclinical

Molecular Formula: C12H8ClN5O3S2

Molecular Weight: 369.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC1C(=O)N=C2SC(S(N)(=O)=O)=NN2C1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C12H8ClN5O3S2/c13-7-3-1-6(2-4-7)9-8(5-14)10(19)16-11-18(9)17-12(22-11)23(15,20)21/h1-4,8-9H,(H2,15,20,21)

Standard InChI Key:  FBRDYYKUMLXWKM-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: 369.82

Molecular Weight (Monoisotopic): 368.9757

AlogP: 1.03

#Rotatable Bonds: 1

Polar Surface Area: 128.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.05

CX Basic pKa:

CX LogP: 1.53

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.37

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