| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856926
Max Phase: Preclinical
Molecular Formula: C14H15ClN2O2
Molecular Weight: 242.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCc1ccc(NC(=O)c2ccccc2O)cc1
Standard InChI: InChI=1S/C14H14N2O2.ClH/c15-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)17;/h1-8,17H,9,15H2,(H,16,18);1H
Standard InChI Key: OPIVYVOONBZARD-UHFFFAOYSA-N
Associated Targets(Human)
Kallikrein 6 143 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 242.28 | Molecular Weight (Monoisotopic): 242.1055 | AlogP: 2.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.35 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.91 | CX Basic pKa: 9.28 | CX LogP: 0.94 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -0.89 |
References
| 1. Aït Amiri S, Deboux C, Soualmia F, Chaaya N, Louet M, Duplus E, Betuing S, Nait Oumesmar B, Masurier N, El Amri C.. (2021) Identification of First-in-Class Inhibitors of Kallikrein-Related Peptidase 6 That Promote Oligodendrocyte Differentiation., 64 (9.0): [PMID:33949859] [10.1021/acs.jmedchem.0c02175] |
Source
Source(1):