ID: ALA438862
Chembl Id: CHEMBL438862
PubChem CID: 44440616
Max Phase: Preclinical
Molecular Formula: C15H23N3O9
Molecular Weight: 389.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C15H23N3O9/c1-27-13(23)6-8(19)2-4-10(14(24)17-7-12(21)22)18-11(20)5-3-9(16)15(25)26/h9-10H,2-7,16H2,1H3,(H,17,24)(H,18,20)(H,21,22)(H,25,26)/t9-,10-/m0/s1
Standard InChI Key: ZXXTWVGKYVLEQP-UWVGGRQHSA-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: 389.36 | Molecular Weight (Monoisotopic): 389.1434 | AlogP: -2.22 | #Rotatable Bonds: 13 |
| Polar Surface Area: 202.19 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.96 | CX Basic pKa: 9.08 | CX LogP: -4.93 | CX LogD: -8.13 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.17 | Np Likeness Score: 0.56 |
| 1. More SS, Vince R.. (2007) Design, synthesis, and binding studies of bidentate Zn-chelating peptidic inhibitors of glyoxalase-I., 17 (13): [PMID:17513107] [10.1016/j.bmcl.2006.12.056] |
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