ID: ALA4857616
Chembl Id: CHEMBL4857616
PubChem CID: 164613608
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O
Molecular Weight: 265.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.NCc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1
Standard InChI: InChI=1S/C16H15N3O.ClH/c17-10-11-5-7-13(8-6-11)18-16(20)15-9-12-3-1-2-4-14(12)19-15;/h1-9,19H,10,17H2,(H,18,20);1H
Standard InChI Key: QNTUHICBHCSCFR-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: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 2.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.91 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.90 | CX Basic pKa: 9.26 | CX LogP: 2.21 | CX LogD: 0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.15 |
| 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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