ID: ALA453990
Chembl Id: CHEMBL453990
Cas Number: 38612-03-2
PubChem CID: 347940
Max Phase: Preclinical
Molecular Formula: C15H14O2
Molecular Weight: 226.28
Molecule Type: Small molecule
Associated Items:
Synonyms: 3-Methylbenzyl Benzoate | 3-Methylbenzyl benzoate|38612-03-2|CHEMBL453990|(3-methylphenyl)methyl benzoate|NSC406870|DTXSID10324507|PNDUDVIQWFVXIO-UHFFFAOYSA-N|BDBM50479144|Benzenemethanol, 3-methyl-, benzoate|NSC-406870|Benzoic acid, (3-methylphenyl)methyl ester|Q63398668
Canonical SMILES: Cc1cccc(COC(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C15H14O2/c1-12-6-5-7-13(10-12)11-17-15(16)14-8-3-2-4-9-14/h2-10H,11H2,1H3
Standard InChI Key: PNDUDVIQWFVXIO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 226.28 | Molecular Weight (Monoisotopic): 226.0994 | AlogP: 3.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: ┄ | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.21 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -0.68 |
| 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] |
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