ID: ALA109642
Chembl Id: CHEMBL109642
Max Phase: Preclinical
Molecular Formula: C21H36O4
Molecular Weight: 352.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](C)C1=O
Standard InChI: InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h17,24H,3-16H2,1-2H3/t17-/m1/s1
Standard InChI Key: IMVFDZRYGILJQR-QGZVFWFLSA-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: 352.52 | Molecular Weight (Monoisotopic): 352.2614 | AlogP: 5.79 | #Rotatable Bonds: 15 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.18 | CX Basic pKa: | CX LogP: 7.33 | CX LogD: 3.80 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: 0.74 |
| 1. Sodeoka M, Sampe R, Kojima S, Baba Y, Usui T, Ueda K, Osada H.. (2001) Synthesis of a tetronic acid library focused on inhibitors of tyrosine and dual-specificity protein phosphatases and its evaluation regarding VHR and cdc25B inhibition., 44 (20): [PMID:11563920] [10.1021/jm0100741] |
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