ID: ALA1163011
Chembl Id: CHEMBL1163011
PubChem CID: 44222101
Max Phase: Preclinical
Molecular Formula: C17H22BrN5O8
Molecular Weight: 504.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CNC(=O)N[C@@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C17H22BrN5O8/c18-9-1-3-10(4-2-9)23(31)13(24)6-5-12(15(27)20-8-14(25)26)22-17(30)21-7-11(19)16(28)29/h1-4,11-12,31H,5-8,19H2,(H,20,27)(H,25,26)(H,28,29)(H2,21,22,30)/t11-,12-/m0/s1
Standard InChI Key: SGBJSVOLVPYQRY-RYUDHWBXSA-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: 504.29 | Molecular Weight (Monoisotopic): 503.0652 | AlogP: -0.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 211.39 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.89 | CX Basic pKa: 8.25 | CX LogP: -4.02 | CX LogD: -7.31 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.15 | Np Likeness Score: -0.32 |
| 1. More SS, Vince R.. (2009) Inhibition of glyoxalase I: the first low-nanomolar tight-binding inhibitors., 52 (15): [PMID:19610604] [10.1021/jm900382u] |
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