ID: ALA4860458
Chembl Id: CHEMBL4860458
PubChem CID: 164616032
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O2
Molecular Weight: 270.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.O=C(NC1CCNCC1)c1ccc2ccccc2c1O
Standard InChI: InChI=1S/C16H18N2O2.ClH/c19-15-13-4-2-1-3-11(13)5-6-14(15)16(20)18-12-7-9-17-10-8-12;/h1-6,12,17,19H,7-10H2,(H,18,20);1H
Standard InChI Key: ZHDCPNZZRHDRQA-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: 270.33 | Molecular Weight (Monoisotopic): 270.1368 | AlogP: 2.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.36 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.80 | CX Basic pKa: 10.03 | CX LogP: 0.93 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.49 |
| 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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