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ID: ALA1644514
Max Phase: Preclinical
Molecular Formula: C15H22BrN3O
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCC1(C2=N[C@H](CCN)CN2)Cc2ccccc2O1
Standard InChI: InChI=1S/C15H21N3O.BrH/c1-2-15(14-17-10-12(18-14)7-8-16)9-11-5-3-4-6-13(11)19-15;/h3-6,12H,2,7-10,16H2,1H3,(H,17,18);1H/t12-,15?;/m1./s1
Standard InChI Key: ZXLMDAHQFRQJHW-DJDUHJHYSA-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: 259.35 | Molecular Weight (Monoisotopic): 259.1685 | AlogP: 1.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.64 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 1.42 | CX LogD: -1.80 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: 0.82 |
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):