(R)-2-(N-(6-Acetamidohexyl)-4-fluoro-3-methylphenylsulfonamido)-N-hydroxypropanamide

ID: ALA3634976

Chembl Id: CHEMBL3634976

PubChem CID: 122196504

Max Phase: Preclinical

Molecular Formula: C18H28FN3O5S

Molecular Weight: 417.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCCCCN([C@H](C)C(=O)NO)S(=O)(=O)c1ccc(F)c(C)c1

Standard InChI:  InChI=1S/C18H28FN3O5S/c1-13-12-16(8-9-17(13)19)28(26,27)22(14(2)18(24)21-25)11-7-5-4-6-10-20-15(3)23/h8-9,12,14,25H,4-7,10-11H2,1-3H3,(H,20,23)(H,21,24)/t14-/m1/s1

Standard InChI Key:  LCFBLRWFLNRWHR-CQSZACIVSA-N

Alternative Forms

  1. Parent:

    ALA3634976

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Associated Targets(non-human)

lef Anthrax lethal factor (7585 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: 417.50Molecular Weight (Monoisotopic): 417.1734AlogP: 1.72#Rotatable Bonds: 11
Polar Surface Area: 115.81Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.71CX Basic pKa: CX LogP: 1.41CX LogD: 1.39
Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.29Np Likeness Score: -1.34

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]

Source