ID: ALA153232
Chembl Id: CHEMBL153232
Cas Number: 32806-68-1
PubChem CID: 300107
Max Phase: Preclinical
Molecular Formula: C12H14O4
Molecular Weight: 222.24
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-Benzyl-Pentanedioic Acid | 2-benzylpentanedioic acid|2-Benzyl-pentanedioic acid|CHEMBL153232|32806-68-1|NSC174209|SCHEMBL3963424|2-Benzyl-pentanedioic acid,97%|DTXSID60306136|BDBM50121917|NSC-174209
Canonical SMILES: O=C(O)CCC(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C12H14O4/c13-11(14)7-6-10(12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)
Standard InChI Key: GUUZXORJVABSSF-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: 222.24 | Molecular Weight (Monoisotopic): 222.0892 | AlogP: 1.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.08 | CX Basic pKa: ┄ | CX LogP: 2.17 | CX LogD: -3.53 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.42 |
| 1. Patchett AA.. (2002) 2002 Alfred Burger Award Address in Medicinal Chemistry. Natural products and design: interrelated approaches in drug discovery., 45 (26): [PMID:12477342] [10.1021/jm020424z] |
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