| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4860627
Max Phase: Preclinical
Molecular Formula: C18H25ClN2O
Molecular Weight: 284.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(O)c(CNc2ccc(CN)cc2)c1.Cl
Standard InChI: InChI=1S/C18H24N2O.ClH/c1-18(2,3)15-6-9-17(21)14(10-15)12-20-16-7-4-13(11-19)5-8-16;/h4-10,20-21H,11-12,19H2,1-3H3;1H
Standard InChI Key: IVIIQXDMZTVTKQ-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: 284.40 | Molecular Weight (Monoisotopic): 284.1889 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.28 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.74 | CX Basic pKa: 9.14 | CX LogP: 2.89 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.62 |
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):