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(R)-2-(N-(4-Aminobutyl)-4-fluoro-3-methylphenylsulfonamido)-N-hydroxypropanamide 2,2,2-trifluoroacetate ID: ALA3634970
Chembl Id: CHEMBL3634970
PubChem CID: 122196496
Max Phase: Preclinical
Molecular Formula: C16H23F4N3O6S
Molecular Weight: 347.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(S(=O)(=O)N(CCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H22FN3O4S.C2HF3O2/c1-10-9-12(5-6-13(10)15)23(21,22)18(8-4-3-7-16)11(2)14(19)17-20;3-2(4,5)1(6)7/h5-6,9,11,20H,3-4,7-8,16H2,1-2H3,(H,17,19);(H,6,7)/t11-;/m1./s1
Standard InChI Key: XFKPUNRSJDBWLA-RFVHGSKJSA-N
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
Calculated Properties Molecular Weight: 347.41Molecular Weight (Monoisotopic): 347.1315AlogP: 0.76#Rotatable Bonds: 8Polar Surface Area: 112.73Molecular Species: BASEHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.69CX Basic pKa: 9.93CX LogP: -0.32CX LogD: -1.38Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.36Np Likeness Score: -1.35
References 1. Kurbanov EK, Chiu TL, Solberg J, Francis S, Maize KM, Fernandez J, Johnson RL, Hawkinson JE, Walters MA, Finzel BC, Amin EA.. (2015) Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates., 58 (21): [PMID:26492514 ] [10.1021/acs.jmedchem.5b01446 ]