ID: ALA2326284
Chembl Id: CHEMBL2326284
Cas Number: 723754-14-1
PubChem CID: 834671
Max Phase: Preclinical
Molecular Formula: C17H21ClN2
Molecular Weight: 288.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)c1ccc(CNc2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C17H21ClN2/c1-3-20(4-2)17-11-5-14(6-12-17)13-19-16-9-7-15(18)8-10-16/h5-12,19H,3-4,13H2,1-2H3
Standard InChI Key: OKEBKDNDKRWCCC-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 288.82 | Molecular Weight (Monoisotopic): 288.1393 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 15.27 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.70 | CX LogP: 4.60 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -1.61 |
| 1. Yang P, Wang L, Feng R, Almehizia AA, Tong Q, Myint KZ, Ouyang Q, Alqarni MH, Wang L, Xie XQ.. (2013) Novel triaryl sulfonamide derivatives as selective cannabinoid receptor 2 inverse agonists and osteoclast inhibitors: discovery, optimization, and biological evaluation., 56 (5): [PMID:23406429] [10.1021/jm3017464] |
| 2. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B.. (2021) Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions., 64 (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180] |
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