3-Iodobenzyl benzoate

ID: ALA498500

Chembl Id: CHEMBL498500

PubChem CID: 44587067

Max Phase: Preclinical

Molecular Formula: C14H11IO2

Molecular Weight: 338.14

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: 3-Iodobenzyl Benzoate | 3-Iodobenzyl benzoate|CHEMBL498500|BDBM50479147

Canonical SMILES:  O=C(OCc1cccc(I)c1)c1ccccc1

Standard InChI:  InChI=1S/C14H11IO2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2

Standard InChI Key:  IXHTYBUOLXHVNN-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: 338.14Molecular Weight (Monoisotopic): 337.9804AlogP: 3.65#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: 4.63CX LogD: 4.63
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.63Np Likeness Score: -0.88

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