3,4-Dichloro-N-[5-(5-chloro-benzothiazol-2-ylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide

ID: ALA49869

Chembl Id: CHEMBL49869

PubChem CID: 2799782

Max Phase: Preclinical

Molecular Formula: C16H7Cl3N4OS3

Molecular Weight: 473.82

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(Sc2nc3cc(Cl)ccc3s2)s1)c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C16H7Cl3N4OS3/c17-8-2-4-12-11(6-8)20-15(25-12)27-16-23-22-14(26-16)21-13(24)7-1-3-9(18)10(19)5-7/h1-6H,(H,21,22,24)

Standard InChI Key:  UNCVJWSCVIIHAK-UHFFFAOYSA-N

Associated Targets(Human)

CTRC Tchem Chymotrypsin C (381 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Tchem Beta-galactosidase (339 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
DHFR Dihydrofolate reductase (392 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-chymotrypsin (819 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 473.82Molecular Weight (Monoisotopic): 471.8848AlogP: 6.51#Rotatable Bonds: 4
Polar Surface Area: 67.77Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.81CX Basic pKa: 0.27CX LogP: 7.03CX LogD: 6.90
Aromatic Rings: 4Heavy Atoms: 27QED Weighted: 0.34Np Likeness Score: -2.57

References

1. McGovern SL, Caselli E, Grigorieff N, Shoichet BK..  (2002)  A common mechanism underlying promiscuous inhibitors from virtual and high-throughput screening.,  45  (8): [PMID:11931626] [10.1021/jm010533y]

Source