ID: ALA62652
Chembl Id: CHEMBL62652
PubChem CID: 13592662
Max Phase: Preclinical
Molecular Formula: C22H34O4
Molecular Weight: 362.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CCCc1ccc(CCCC(C)(C)CC(=O)O)cc1)CC(=O)O
Standard InChI: InChI=1S/C22H34O4/c1-21(2,15-19(23)24)13-5-7-17-9-11-18(12-10-17)8-6-14-22(3,4)16-20(25)26/h9-12H,5-8,13-16H2,1-4H3,(H,23,24)(H,25,26)
Standard InChI Key: MDYNDQURWMCYPW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 362.51 | Molecular Weight (Monoisotopic): 362.2457 | AlogP: 5.33 | #Rotatable Bonds: 12 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.70 | CX Basic pKa: ┄ | CX LogP: 5.98 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 0.27 |
| 1. Bar-Tana J, Ben-Shoshan S, Blum J, Migron Y, Hertz R, Pill J, Rose-Khan G, Witte EC.. (1989) Synthesis and hypolipidemic and antidiabetogenic activities of beta,beta,beta',beta'-tetrasubstituted, long-chain dioic acids., 32 (9): [PMID:2788743] [10.1021/jm00129a010] |
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