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ID: ALA378442
Max Phase: Preclinical
Molecular Formula: C13H8BrN3O4S2
Molecular Weight: 414.26
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(O)c1cc(Br)ccc1NS(=O)(=O)c1cccc2nsnc12
Standard InChI: InChI=1S/C13H8BrN3O4S2/c14-7-4-5-9(8(6-7)13(18)19)17-23(20,21)11-3-1-2-10-12(11)16-22-15-10/h1-6,17H,(H,18,19)
Standard InChI Key: ZFMGFZJIHDSKHL-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 414.26Molecular Weight (Monoisotopic): 412.9140AlogP: 2.95#Rotatable Bonds: 4Polar Surface Area: 109.25Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.87CX Basic pKa: CX LogP: 3.03CX LogD: -0.64Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.68Np Likeness Score: -2.17
References 1. Kawai M, BaMaung NY, Fidanze SD, Erickson SA, Tedrow JS, Sanders WJ, Vasudevan A, Park C, Hutchins C, Comess KM, Kalvin D, Wang J, Zhang Q, Lou P, Tucker-Garcia L, Bouska J, Bell RL, Lesniewski R, Henkin J, Sheppard GS.. (2006) Development of sulfonamide compounds as potent methionine aminopeptidase type II inhibitors with antiproliferative properties., 16 (13): [PMID:16632353 ] [10.1016/j.bmcl.2006.03.085 ] 2. PubChem BioAssay data set,
