N,N'-1,5-Pentanediylbis(3,4,5-trihydroxybenzamide)Hydrate

ID: ALA264858

Chembl Id: CHEMBL264858

PubChem CID: 10597449

Max Phase: Preclinical

Molecular Formula: C19H22N2O8

Molecular Weight: 406.39

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C19H22N2O8/c22-12-6-10(7-13(23)16(12)26)18(28)20-4-2-1-3-5-21-19(29)11-8-14(24)17(27)15(25)9-11/h6-9,22-27H,1-5H2,(H,20,28)(H,21,29)

Standard InChI Key:  KASIYLKQACMGLY-UHFFFAOYSA-N

Associated Targets(non-human)

COMT Catechol O-methyltransferase (43 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: 406.39Molecular Weight (Monoisotopic): 406.1376AlogP: 1.25#Rotatable Bonds: 8
Polar Surface Area: 179.58Molecular Species: NEUTRALHBA: 8HBD: 8
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 8#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.73CX Basic pKa: CX LogP: 1.12CX LogD: 0.94
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.24Np Likeness Score: 0.00

References

1. Brevitt SE, Tan EW..  (1997)  Synthesis and in vitro evaluation of two progressive series of bifunctional polyhydroxybenzamide catechol-O-methyltransferase inhibitors.,  40  (13): [PMID:9207944] [10.1021/jm9605187]

Source