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

ID: ALA3634971

Chembl Id: CHEMBL3634971

PubChem CID: 122196498

Max Phase: Preclinical

Molecular Formula: C15H21F4N3O6S

Molecular Weight: 333.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H20FN3O4S.C2HF3O2/c1-9-8-11(4-5-12(9)14)22(20,21)17(7-3-6-15)10(2)13(18)16-19;3-2(4,5)1(6)7/h4-5,8,10,19H,3,6-7,15H2,1-2H3,(H,16,18);(H,6,7)/t10-;/m1./s1

Standard InChI Key:  JJAMXWPSPYYQTI-HNCPQSOCSA-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: 333.39Molecular Weight (Monoisotopic): 333.1159AlogP: 0.37#Rotatable Bonds: 7
Polar Surface Area: 112.73Molecular Species: BASEHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.68CX Basic pKa: 9.80CX LogP: -0.79CX LogD: -1.84
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.49Np Likeness Score: -1.41

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