ID: ALA50016
Chembl Id: CHEMBL50016
Cas Number: 87394-60-3
PubChem CID: 2771431
Max Phase: Preclinical
Molecular Formula: C9H11Cl2N3
Molecular Weight: 232.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1cnc(N2CCNCC2)c(Cl)c1
Standard InChI: InChI=1S/C9H11Cl2N3/c10-7-5-8(11)9(13-6-7)14-3-1-12-2-4-14/h5-6,12H,1-4H2
Standard InChI Key: BOJIHPXIMSXHDU-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: 232.11 | Molecular Weight (Monoisotopic): 231.0330 | AlogP: 1.80 | #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: 8.74 | CX LogP: 2.13 | CX LogD: 0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.80 | Np Likeness Score: -1.85 |
| 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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