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ID: ALA3417585
Max Phase: Preclinical
Molecular Formula: C19H25N3O2
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)[C@@H]3C[C@H]23)cc1
Standard InChI: InChI=1S/C19H25N3O2/c1-13-4-2-9-22(13)10-3-11-24-15-7-5-14(6-8-15)18-16-12-17(16)19(23)21-20-18/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,21,23)/t13-,16+,17-/m1/s1
Standard InChI Key: FJHKZEVPGYADEG-XOKHGSTOSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Liver microsome 8277 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H4 receptor 3997 Activities
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Dopamine transporter 10535 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Associated Targets(non-human)
Histamine H3 receptor 2579 Activities
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Liver 8163 Activities
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Liver microsome 4459 Activities
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Rattus norvegicus 775804 Activities
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Canis familiaris 36305 Activities
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Rhesus monkey 3147 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: 327.43 | Molecular Weight (Monoisotopic): 327.1947 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| 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: 11.76 | CX Basic pKa: 9.65 | CX LogP: 1.92 | CX LogD: -0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.86 |
References
| 1. Hudkins RL, Becknell NC, Lyons JA, Aimone LD, Olsen M, Haltiwanger RC, Mathiasen JR, Raddatz R, Gruner JA.. (2015) 3,4-Diaza-bicyclo[4.1.0]hept-4-en-2-one phenoxypropylamine analogs of irdabisant (CEP-26401) as potent histamine-3 receptor inverse agonists with robust wake-promoting activity., 95 [PMID:25827402] [10.1016/j.ejmech.2015.03.054] |
Source
Source(1):