3-Acetamidobenzyl benzoate

ID: ALA521893

Chembl Id: CHEMBL521893

PubChem CID: 44587069

Max Phase: Preclinical

Molecular Formula: C16H15NO3

Molecular Weight: 269.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: 3-Acetamidobenzyl Benzoate | 3-Acetamidobenzyl benzoate|CHEMBL521893|BDBM50479184

Canonical SMILES:  CC(=O)Nc1cccc(COC(=O)c2ccccc2)c1

Standard InChI:  InChI=1S/C16H15NO3/c1-12(18)17-15-9-5-6-13(10-15)11-20-16(19)14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,17,18)

Standard InChI Key:  PIEFZVDROUUBEP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Agtr1a Type-1A angiotensin II receptor (45 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: 269.30Molecular Weight (Monoisotopic): 269.1052AlogP: 3.00#Rotatable Bonds: 4
Polar Surface Area: 55.40Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 2.94CX LogD: 2.94
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.87Np Likeness Score: -0.91

References

1. Ohno O, Ye M, Koyama T, Yazawa K, Mura E, Matsumoto H, Ichino T, Yamada K, Nakamura K, Ohno T, Yamaguchi K, Ishida J, Fukamizu A, Uemura D..  (2008)  Inhibitory effects of benzyl benzoate and its derivatives on angiotensin II-induced hypertension.,  16  (16): [PMID:18672373] [10.1016/j.bmc.2008.03.056]

Source