ID: ALA246554
Chembl Id: CHEMBL246554
PubChem CID: 44440617
Max Phase: Preclinical
Molecular Formula: C21H26BrN3O9
Molecular Weight: 544.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CCC(=O)CC(=O)OCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C21H26BrN3O9/c22-13-3-1-12(2-4-13)11-34-19(30)9-14(26)5-7-16(20(31)24-10-18(28)29)25-17(27)8-6-15(23)21(32)33/h1-4,15-16H,5-11,23H2,(H,24,31)(H,25,27)(H,28,29)(H,32,33)/t15-,16-/m0/s1
Standard InChI Key: LFLSVIINNVHTKU-HOTGVXAUSA-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: 544.36 | Molecular Weight (Monoisotopic): 543.0852 | AlogP: 0.11 | #Rotatable Bonds: 15 |
| Polar Surface Area: 202.19 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.96 | CX Basic pKa: 9.09 | CX LogP: -2.43 | CX LogD: -5.64 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: 0.25 |
| 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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