4-Methylbenzyl benzoate

ID: ALA498646

Chembl Id: CHEMBL498646

Cas Number: 38418-10-9

PubChem CID: 170047

Max Phase: Preclinical

Molecular Formula: C15H14O2

Molecular Weight: 226.28

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: 4-Methylbenzyl Benzoate | 4-Methylbenzyl benzoate|p-Methylbenzyl benzoate|38418-10-9|Benzenemethanol, 4-methyl-, benzoate|Benzenemethanol, 4-methyl-, 1-benzoate|CHEMBL498646|EINECS 253-921-7|AI3-08355|Benzenemethanol, benzoate|SCHEMBL2354687|DTXSID40885717|BDBM50479180|NSC155816|NSC 155816|NSC-155816|NS00057183|Q63395411

Canonical SMILES:  Cc1ccc(COC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C15H14O2/c1-12-7-9-13(10-8-12)11-17-15(16)14-5-3-2-4-6-14/h2-10H,11H2,1H3

Standard InChI Key:  VHSYVZKRJCCJMK-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: 226.28Molecular Weight (Monoisotopic): 226.0994AlogP: 3.35#Rotatable Bonds: 3
Polar Surface Area: 26.30Molecular Species: HBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 4.21CX LogD: 4.21
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.75Np Likeness Score: -0.56

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