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ID: ALA1162923
Max Phase: Preclinical
Molecular Formula: C15H11N3O5
Molecular Weight: 313.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C15H11N3O5/c19-14(15(20)17-7-10-2-1-5-23-10)12-8-16-13-4-3-9(18(21)22)6-11(12)13/h1-6,8,16H,7H2,(H,17,20)
Standard InChI Key: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Associated Targets(non-human)
GABA-A receptor; alpha-1/beta-2/gamma-2 554 Activities
GABA A receptor alpha-2/beta-2/gamma-2 65 Activities
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GABA A receptor alpha-5/beta-3/gamma-2 149 Activities
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GABA-A receptor; anion channel 910 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: 313.27 | Molecular Weight (Monoisotopic): 313.0699 | AlogP: 2.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: -1.49 |
References
| 1. Primofiore G, Da Settimo F, Marini AM, Taliani S, La Motta C, Simorini F, Novellino E, Greco G, Cosimelli B, Ehlardo M, Sala A, Besnard F, Montali M, Martini C.. (2006) Refinement of the benzodiazepine receptor site topology by structure-activity relationships of new N-(heteroarylmethyl)indol-3-ylglyoxylamides., 49 (8): [PMID:16610792] [10.1021/jm0511841] |
Source
Source(1):