ID: ALA4438930
Chembl Id: CHEMBL4438930
PubChem CID: 5326751
Max Phase: Preclinical
Molecular Formula: C17H21IN4O8S
Molecular Weight: 568.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C17H21IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-/m0/s1
Standard InChI Key: OJPYMPVXRVDUCI-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: Unknown | 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: 568.35 | Molecular Weight (Monoisotopic): 568.0125 | AlogP: 0.22 | #Rotatable Bonds: 11 |
| Polar Surface Area: 199.36 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.72 | CX Basic pKa: 9.36 | CX LogP: -2.63 | CX LogD: -5.96 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.12 | Np Likeness Score: -0.12 |
| 1. Jin T, Zhao L, Wang HP, Huang ML, Yue Y, Lu C, Zheng ZB.. (2020) Recent advances in the discovery and development of glyoxalase I inhibitors., 28 (4): [PMID:31879183] [10.1016/j.bmc.2019.115243] |
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