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ID: ALA1644520
Max Phase: Preclinical
Molecular Formula: C13H18BrN3
Molecular Weight: 215.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.NCC[C@H]1CNC(/C=C/c2ccccc2)=N1
Standard InChI: InChI=1S/C13H17N3.BrH/c14-9-8-12-10-15-13(16-12)7-6-11-4-2-1-3-5-11;/h1-7,12H,8-10,14H2,(H,15,16);1H/b7-6+;/t12-;/m0./s1
Standard InChI Key: CCLNBUGOUXOSBK-NCTYGTDMSA-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: 215.30 | Molecular Weight (Monoisotopic): 215.1422 | AlogP: 1.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.41 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.92 | CX LogP: 1.05 | CX LogD: -2.97 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.80 | Np Likeness Score: 0.62 |
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):