ID: ALA111387
Chembl Id: CHEMBL111387
Max Phase: Preclinical
Molecular Formula: C24H36O6
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
Standard InChI: InChI=1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h3-4,6-7,9-10,20,25,28H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+/t20-/m1/s1
Standard InChI Key: NGUNKFRQCRSBAO-HGLTYHETSA-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 |
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| Molecular Weight: 420.55 | Molecular Weight (Monoisotopic): 420.2512 | AlogP: 4.85 | #Rotatable Bonds: 16 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.36 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 2.75 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: 1.33 |
| 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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