| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA229144
Max Phase: Preclinical
Molecular Formula: C11H9IN4O2
Molecular Weight: 356.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]
Standard InChI: InChI=1S/C11H9IN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(14-16(9)17)8(12)6-13-15/h3-6H,2H2,1H3
Standard InChI Key: ATIFZYVEKOECGG-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
GABA A receptor alpha-3/beta-2/gamma-2 43 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus 284745 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: 356.12 | Molecular Weight (Monoisotopic): 355.9770 | AlogP: 1.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.35 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: -1.22 |
References
| 1. Guerrini G, Ciciani G, Cambi G, Bruni F, Selleri S, Besnard F, Montali M, Martini C, Ghelardini C, Galeotti N, Costanzo A.. (2007) Novel 3-iodo-8-ethoxypyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide as promising lead for design of alpha5-inverse agonist useful tools for therapy of mnemonic damage., 15 (7): [PMID:17306981] [10.1016/j.bmc.2007.01.053] |
Source
Source(1):