ID: ALA4436705
Chembl Id: CHEMBL4436705
PubChem CID: 4871557
Max Phase: Preclinical
Molecular Formula: C13H16ClN3
Molecular Weight: 249.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1CCN(c2nc3cc(Cl)ccc3[nH]2)CC1
Standard InChI: InChI=1S/C13H16ClN3/c1-9-4-6-17(7-5-9)13-15-11-3-2-10(14)8-12(11)16-13/h2-3,8-9H,4-7H2,1H3,(H,15,16)
Standard InChI Key: WXZXDJIMXHEXCD-UHFFFAOYSA-N
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| 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 |
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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: 249.74 | Molecular Weight (Monoisotopic): 249.1033 | AlogP: 3.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 31.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: 5.93 | CX LogP: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -1.78 |
| 1. Sharma S, Hopkins CR.. (2019) Review of Transient Receptor Potential Canonical (TRPC5) Channel Modulators and Diseases., 62 (17): [PMID:30943030] [10.1021/acs.jmedchem.8b01954] |
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