ID: ALA560039
Chembl Id: CHEMBL560039
PubChem CID: 15489368
Max Phase: Preclinical
Molecular Formula: C16H21BrN4O6S
Molecular Weight: 477.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CNC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C16H21BrN4O6S/c17-10-3-1-9(2-4-10)7-28-8-12(14(24)19-6-13(22)23)21-16(27)20-5-11(18)15(25)26/h1-4,11-12H,5-8,18H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27)/t11-,12-/m0/s1
Standard InChI Key: SZXMTYLWMWJTJM-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: 477.34 | Molecular Weight (Monoisotopic): 476.0365 | AlogP: -0.04 | #Rotatable Bonds: 11 |
| Polar Surface Area: 170.85 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.74 | CX Basic pKa: 8.50 | CX LogP: -2.63 | CX LogD: -5.89 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: -0.39 |
| 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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