ID: ALA4853857
Chembl Id: CHEMBL4853857
PubChem CID: 164611785
Max Phase: Preclinical
Molecular Formula: C14H14BrClN2O2
Molecular Weight: 321.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.NCc1ccc(NC(=O)c2cc(Br)ccc2O)cc1
Standard InChI: InChI=1S/C14H13BrN2O2.ClH/c15-10-3-6-13(18)12(7-10)14(19)17-11-4-1-9(8-16)2-5-11;/h1-7,18H,8,16H2,(H,17,19);1H
Standard InChI Key: ASRNKJXGHHJVRM-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: 321.17 | Molecular Weight (Monoisotopic): 320.0160 | AlogP: 2.87 | #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: 7.48 | CX Basic pKa: 9.27 | CX LogP: 1.72 | CX LogD: 1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -1.02 |
| 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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