3,4,5-Trihydroxy-N-propyl-benzamide

ID: ALA64275

Chembl Id: CHEMBL64275

Cas Number: 190781-29-4

PubChem CID: 44304342

Max Phase: Preclinical

Molecular Formula: C10H13NO4

Molecular Weight: 211.22

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCNC(=O)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C10H13NO4/c1-2-3-11-10(15)6-4-7(12)9(14)8(13)5-6/h4-5,12-14H,2-3H2,1H3,(H,11,15)

Standard InChI Key:  PBOQNHCRSUQSCP-UHFFFAOYSA-N

Alternative Forms

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: 211.22Molecular Weight (Monoisotopic): 211.0845AlogP: 0.94#Rotatable Bonds: 3
Polar Surface Area: 89.79Molecular Species: NEUTRALHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 8.03CX Basic pKa: CX LogP: 1.02CX LogD: 0.93
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.56Np Likeness Score: -0.24

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