3-(hexadecylamino)-N-hydroxy-3-((3aS,6R,6aS)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)propanamide

ID: ALA2259927

Chembl Id: CHEMBL2259927

PubChem CID: 76333700

Max Phase: Preclinical

Molecular Formula: C27H52N2O6

Molecular Weight: 500.72

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCNC(CC(=O)NO)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC

Standard InChI:  InChI=1S/C27H52N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(20-22(30)29-31)23-24(32-4)25-26(33-23)35-27(2,3)34-25/h21,23-26,28,31H,5-20H2,1-4H3,(H,29,30)/t21?,23?,24-,25+,26+/m1/s1

Standard InChI Key:  QKVMDNANTZQTDO-BOPFLYCTSA-N

Associated Targets(non-human)

Brugia malayi (1377 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Glutathione S-transferase (48 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: 500.72Molecular Weight (Monoisotopic): 500.3825AlogP: 5.21#Rotatable Bonds: 20
Polar Surface Area: 98.28Molecular Species: BASEHBA: 7HBD: 3
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.51CX Basic pKa: 9.48CX LogP: 5.26CX LogD: 4.34
Aromatic Rings: Heavy Atoms: 35QED Weighted: 0.12Np Likeness Score: 0.71

References

1. Ahmad R, Mishra R, Tewari N, Tripathi R, Srivastava AK, Walter RD.  (2004)  MODULATION OF FILARIAL GLUTATHIONE-S-TRANSFERASE(S) ACTIVITY: A POSSIBILITY TOWARDS THE SYNTHESIS OF NEW CLASSES OF ANTIFILARIAL AGENTS,  13  (8): [10.1007/s00044-004-0113-8]

Source