ID: ALA4846525
Chembl Id: CHEMBL4846525
PubChem CID: 164609281
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O2
Molecular Weight: 256.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc(C(=O)Nc2ccc(CN)cc2)c1O.Cl
Standard InChI: InChI=1S/C15H16N2O2.ClH/c1-10-3-2-4-13(14(10)18)15(19)17-12-7-5-11(9-16)6-8-12;/h2-8,18H,9,16H2,1H3,(H,17,19);1H
Standard InChI Key: MGJCZQHHZYMZSI-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: 256.31 | Molecular Weight (Monoisotopic): 256.1212 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.35 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.26 | CX Basic pKa: 9.31 | CX LogP: 1.52 | CX LogD: 0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.90 |
| 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] |
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