ID: ALA4467660
Chembl Id: CHEMBL4467660
PubChem CID: 155532738
Max Phase: Preclinical
Molecular Formula: C22H19N3O2S
Molecular Weight: 389.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc(CCc2ccccc2)cc2cccnc12)c1ccccn1
Standard InChI: InChI=1S/C22H19N3O2S/c26-28(27,21-10-4-5-13-23-21)25-20-16-18(12-11-17-7-2-1-3-8-17)15-19-9-6-14-24-22(19)20/h1-10,13-16,25H,11-12H2
Standard InChI Key: BBCPOWGOZQGCEI-UHFFFAOYSA-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: 389.48 | Molecular Weight (Monoisotopic): 389.1198 | AlogP: 4.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.95 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.60 | CX Basic pKa: 3.81 | CX LogP: 4.41 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.87 |
| 1. Perez C, Barkley-Levenson AM, Dick BL, Glatt PF, Martinez Y, Siegel D, Momper JD, Palmer AA, Cohen SM.. (2019) Metal-Binding Pharmacophore Library Yields the Discovery of a Glyoxalase 1 Inhibitor., 62 (3): [PMID:30628789] [10.1021/acs.jmedchem.8b01868] |
Source(1):
