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ID: ALA1644517
Max Phase: Preclinical
Molecular Formula: C19H25BrN4
Molecular Weight: 308.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.NCC[C@H]1CNC(CN(Cc2ccccc2)c2ccccc2)=N1
Standard InChI: InChI=1S/C19H24N4.BrH/c20-12-11-17-13-21-19(22-17)15-23(18-9-5-2-6-10-18)14-16-7-3-1-4-8-16;/h1-10,17H,11-15,20H2,(H,21,22);1H/t17-;/m0./s1
Standard InChI Key: MNHUFPJHPJWKAN-LMOVPXPDSA-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: 308.43 | Molecular Weight (Monoisotopic): 308.2001 | AlogP: 2.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.65 | 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: 9.62 | CX LogP: 2.20 | CX LogD: -1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.31 |
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):