ID: ALA4865587
Chembl Id: CHEMBL4865587
PubChem CID: 164619231
Max Phase: Preclinical
Molecular Formula: C17H15N3O2
Molecular Weight: 293.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C17H15N3O2/c18-9-11-5-7-12(8-6-11)20-17(22)14-10-19-15-4-2-1-3-13(15)16(14)21/h1-8,10H,9,18H2,(H,19,21)(H,20,22)
Standard InChI Key: QTQBKAUBONJWSR-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: 293.33 | Molecular Weight (Monoisotopic): 293.1164 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.98 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.59 | CX Basic pKa: 9.05 | CX LogP: 1.95 | CX LogD: 0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.84 |
| 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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