ID: ALA563339
Chembl Id: CHEMBL563339
PubChem CID: 44222807
Max Phase: Preclinical
Molecular Formula: C20H24BrF3N4O10
Molecular Weight: 503.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)N[C@H](CCC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H23BrN4O8.C2HF3O2/c19-10-1-3-11(4-2-10)23(31)15(25)8-6-13(17(28)21-9-16(26)27)22-14(24)7-5-12(20)18(29)30;3-2(4,5)1(6)7/h1-4,12-13,31H,5-9,20H2,(H,21,28)(H,22,24)(H,26,27)(H,29,30);(H,6,7)/t12-,13+;/m0./s1
Standard InChI Key: MCKVGFOAKZUTCG-JHEYCYPBSA-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: 503.31 | Molecular Weight (Monoisotopic): 502.0699 | AlogP: -0.17 | #Rotatable Bonds: 12 |
| Polar Surface Area: 199.36 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.96 | CX Basic pKa: 9.39 | CX LogP: -3.50 | CX LogD: -6.77 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.17 | Np Likeness Score: -0.05 |
| 1. More SS, Vince R.. (2009) Inhibition of glyoxalase I: the first low-nanomolar tight-binding inhibitors., 52 (15): [PMID:19610604] [10.1021/jm900382u] |
Source(1):
