ID: ALA4438838
Chembl Id: CHEMBL4438838
PubChem CID: 4915642
Max Phase: Preclinical
Molecular Formula: C13H17N3
Molecular Weight: 215.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1CCN(c2nc3ccccc3[nH]2)CC1
Standard InChI: InChI=1S/C13H17N3/c1-10-6-8-16(9-7-10)13-14-11-4-2-3-5-12(11)15-13/h2-5,10H,6-9H2,1H3,(H,14,15)
Standard InChI Key: PUHHTJJRHYUBDJ-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: 215.30 | Molecular Weight (Monoisotopic): 215.1422 | AlogP: 2.80 | #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: 12.30 | CX Basic pKa: 6.15 | CX LogP: 3.19 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: -1.48 |
| 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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