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ID: ALA3216268
Max Phase: Preclinical
Molecular Formula: C12H24Cl2N4
Molecular Weight: 222.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cl.NCC[C@H]1CNC(NC(C2CC2)C2CC2)=N1
Standard InChI: InChI=1S/C12H22N4.2ClH/c13-6-5-10-7-14-12(15-10)16-11(8-1-2-8)9-3-4-9;;/h8-11H,1-7,13H2,(H2,14,15,16);2*1H/t10-;;/m0../s1
Standard InChI Key: WEYWYSKATOIEKI-XRIOVQLTSA-N
Associated Targets(non-human)
Nischarin 241 Activities
Adrenergic receptor alpha-2 3313 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 222.34 | Molecular Weight (Monoisotopic): 222.1844 | AlogP: 0.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.44 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.96 | CX LogP: 0.31 | CX LogD: -4.00 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: 0.45 |
References
| 1. Treder AP, Andruszkiewicz R, Zgoda W, Walkowiak A, Ford C, Hudson AL.. (2011) New imidazoline/α(2)-adrenoceptors affecting compounds-4(5)-(2-aminoethyl)imidazoline (dihydrohistamine) derivatives. Synthesis and receptor affinity studies., 19 (1): [PMID:21159515] [10.1016/j.bmc.2010.11.039] |
Source
Source(1):