ID: ALA47740
Chembl Id: CHEMBL47740
Cas Number: 87394-66-9
PubChem CID: 11651319
Max Phase: Preclinical
Molecular Formula: C9H12ClN3
Molecular Weight: 197.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cnccc1N1CCNCC1
Standard InChI: InChI=1S/C9H12ClN3/c10-8-7-12-2-1-9(8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
Standard InChI Key: WZZPTVIAALKWBS-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: 197.67 | Molecular Weight (Monoisotopic): 197.0720 | AlogP: 1.14 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.81 | CX LogP: 0.93 | CX LogD: -0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.73 | Np Likeness Score: -1.42 |
| 1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA.. (1983) Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists., 26 (12): [PMID:6139479] [10.1021/jm00366a007] |
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