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ID: ALA2348441
Max Phase: Preclinical
Molecular Formula: C15H11IN6O
Molecular Weight: 418.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21
Standard InChI: InChI=1S/C15H11IN6O/c16-12-9-19-21-14-6-11(18-8-10-2-1-5-17-7-10)3-4-13(14)22(23)20-15(12)21/h1-7,9,18H,8H2
Standard InChI Key: WDCRWMNKRWOGOP-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-5 subunit 699 Activities
GABA A receptor alpha-2/beta-2/gamma-2 194 Activities
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GABA-A receptor; alpha-1/beta-2/gamma-2 1171 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Rattus norvegicus 775804 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: 418.20 | Molecular Weight (Monoisotopic): 418.0039 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 4.82 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: -1.57 |
References
| 1. Guerrini G, Ciciani G, Costanzo A, Daniele S, Martini C, Ghelardini C, Di Cesare Mannelli L, Ciattini S.. (2013) Synthesis of novel cognition enhancers with pyrazolo[5,1-c][1,2,4]benzotriazine core acting at γ-aminobutyric acid type A (GABA(A)) receptor., 21 (8): [PMID:23490154] [10.1016/j.bmc.2013.02.027] |
Source
Source(1):