(R)-2-(N-(5-Aminopentyl)-4-fluoro-3-methylphenylsulfonamido)-N-hydroxypropanamide 2,2,2-trifluoroacetate

ID: ALA3634969

Chembl Id: CHEMBL3634969

PubChem CID: 122196494

Max Phase: Preclinical

Molecular Formula: C17H25F4N3O6S

Molecular Weight: 361.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(S(=O)(=O)N(CCCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C15H24FN3O4S.C2HF3O2/c1-11-10-13(6-7-14(11)16)24(22,23)19(9-5-3-4-8-17)12(2)15(20)18-21;3-2(4,5)1(6)7/h6-7,10,12,21H,3-5,8-9,17H2,1-2H3,(H,18,20);(H,6,7)/t12-;/m1./s1

Standard InChI Key:  ACRUJKUSBGZICI-UTONKHPSSA-N

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: 361.44Molecular Weight (Monoisotopic): 361.1472AlogP: 1.15#Rotatable Bonds: 9
Polar Surface Area: 112.73Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.70CX Basic pKa: 10.22CX LogP: 0.05CX LogD: -1.02
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.35Np Likeness Score: -1.25

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