ID: ALA4848741
Chembl Id: CHEMBL4848741
PubChem CID: 164616095
Max Phase: Preclinical
Molecular Formula: C15H17ClN2O3
Molecular Weight: 272.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(O)c(C(=O)Nc2ccc(CN)cc2)c1.Cl
Standard InChI: InChI=1S/C15H16N2O3.ClH/c1-20-12-6-7-14(18)13(8-12)15(19)17-11-4-2-10(9-16)3-5-11;/h2-8,18H,9,16H2,1H3,(H,17,19);1H
Standard InChI Key: XKVQRASAZGGVKD-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: 272.30 | Molecular Weight (Monoisotopic): 272.1161 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.58 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.30 | CX Basic pKa: 9.31 | CX LogP: 0.86 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -0.77 |
| 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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