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(R)-2-(N-(3-(Aminomethyl)benzyl)-4-fluoro-3-methylphenylsulfonamido)-N-hydroxypropanamide hydrochloride ID: ALA3634966
Chembl Id: CHEMBL3634966
PubChem CID: 122196489
Max Phase: Preclinical
Molecular Formula: C18H23ClFN3O4S
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(S(=O)(=O)N(Cc2cccc(CN)c2)[C@H](C)C(=O)NO)ccc1F.Cl
Standard InChI: InChI=1S/C18H22FN3O4S.ClH/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20;/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23);1H/t13-;/m1./s1
Standard InChI Key: CPYWSWQPPKXCCI-BTQNPOSSSA-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: 395.46Molecular Weight (Monoisotopic): 395.1315AlogP: 1.68#Rotatable Bonds: 7Polar Surface Area: 112.73Molecular Species: BASEHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.61CX Basic pKa: 9.37CX LogP: 0.98CX LogD: 0.03Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.49Np Likeness Score: -1.47
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 ]