ID: ALA2207142
Chembl Id: CHEMBL2207142
PubChem CID: 71463171
Max Phase: Preclinical
Molecular Formula: C17H26N2O8
Molecular Weight: 386.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)O[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)O
Standard InChI: InChI=1S/C17H26N2O8/c1-10(2)7-13(16(24)18-8-15(23)26-9-14(21)22)27-17(25)12-5-4-6-19(12)11(3)20/h10,12-13H,4-9H2,1-3H3,(H,18,24)(H,21,22)/t12-,13-/m0/s1
Standard InChI Key: DVVDJCTVFFTBDW-STQMWFEESA-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: 386.40 | Molecular Weight (Monoisotopic): 386.1689 | AlogP: -0.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 139.31 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.31 | CX Basic pKa: ┄ | CX LogP: -0.52 | CX LogD: -3.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.28 |
| 1. Morris KM, Cao F, Onagi H, Altamore TM, Gamble AB, Easton CJ.. (2012) Prohormone-substrate peptide sequence recognition by peptidylglycine α-amidating monooxygenase and its reflection in increased glycolate inhibitor potency., 22 (23): [PMID:23084901] [10.1016/j.bmcl.2012.10.004] |
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