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ID: ALA3121096
Max Phase: Preclinical
Molecular Formula: C20H25N3O2
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@@H]2C[C@H]12
Standard InChI: InChI=1S/C20H25N3O2/c24-20-18-12-17(18)19(21-22-20)13-4-6-15(7-5-13)25-16-8-10-23(11-9-16)14-2-1-3-14/h4-7,14,16-18H,1-3,8-12H2,(H,22,24)/t17-,18+/m1/s1
Standard InChI Key: GWVIOFUJTJGECV-MSOLQXFVSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Histamine H3 receptor 10389 Activities
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HERG 29587 Activities
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Dopamine transporter 10535 Activities
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Histamine H4 receptor 3997 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H1 receptor 7573 Activities
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Liver microsome 8277 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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Liver microsome 341 Activities
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Liver microsome 4459 Activities
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Histamine H3 receptor 2579 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: 339.44 | Molecular Weight (Monoisotopic): 339.1947 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.93 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 9.09 | CX LogP: 1.96 | CX LogD: 0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.92 | Np Likeness Score: -0.31 |
References
| 1. Hudkins RL, Josef KA, Becknell NC, Aimone LD, Lyons JA, Mathiasen JR, Gruner JA, Raddatz R.. (2014) Discovery of (1R,6S)-5-[4-(1-cyclobutyl-piperidin-4-yloxy)-phenyl]-3,4-diaza-bicyclo[4.1.0]hept-4-en-2-one (R,S-4a): histamine H(3) receptor inverse agonist demonstrating potent cognitive enhancing and wake promoting activity., 24 (5): [PMID:24513042] [10.1016/j.bmcl.2014.01.061] |
Source
Source(1):