ID: ALA4762267
Chembl Id: CHEMBL4762267
PubChem CID: 162659634
Max Phase: Preclinical
Molecular Formula: C16H21N3O2S
Molecular Weight: 319.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Oc1ccc(C(=O)CSc2nncn2C(C)C)cc1
Standard InChI: InChI=1S/C16H21N3O2S/c1-11(2)19-10-17-18-16(19)22-9-15(20)13-5-7-14(8-6-13)21-12(3)4/h5-8,10-12H,9H2,1-4H3
Standard InChI Key: QFMIWZLAYRUHLZ-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: 319.43 | Molecular Weight (Monoisotopic): 319.1354 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.70 | CX Basic pKa: 1.70 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -2.24 |
| 1. Fonović UP,Knez D,Hrast M,Zidar N,Proj M,Gobec S,Kos J. (2020) Structure-activity relationships of triazole-benzodioxine inhibitors of cathepsin X., 193 [PMID:32208223] [10.1016/j.ejmech.2020.112218] |
Source(1):
