ID: ALA2443207

Max Phase: Preclinical

Molecular Formula: C14H15N3O3S2

Molecular Weight: 337.43

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1

Standard InChI:  InChI=1S/C14H15N3O3S2/c1-2-10-7-16-14(17-8-10)21-9-13(18)11-4-3-5-12(6-11)22(15,19)20/h3-8H,2,9H2,1H3,(H2,15,19,20)

Standard InChI Key:  DCKYAWSZZLXHQF-UHFFFAOYSA-N

Associated Targets(Human)

Carbonic anhydrase XIII 905 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Carbonic anhydrase XII 6231 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Carbonic anhydrase VII 2318 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Carbonic anhydrase VI 993 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Carbonic anhydrase II 17698 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Carbonic anhydrase I 13240 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

Properties

Molecular Weight: 337.43Molecular Weight (Monoisotopic): 337.0555AlogP: 1.66#Rotatable Bonds: 6
Polar Surface Area: 103.01Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.97CX Basic pKa: 1.50CX LogP: 1.84CX LogD: 1.84
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.49Np Likeness Score: -2.02

References

1. Čapkauskaitė E, Zubrienė A, Smirnov A, Torresan J, Kišonaitė M, Kazokaitė J, Gylytė J, Michailovienė V, Jogaitė V, Manakova E, Gražulis S, Tumkevičius S, Matulis D..  (2013)  Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII.,  21  (22): [PMID:24103428] [10.1016/j.bmc.2013.09.029]

Source