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ID: ALA2008708
Max Phase: Preclinical
Molecular Formula: C16H10N4
Molecular Weight: 258.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)[nH]c1cnc3c4cccnc4[nH]c3c12
Standard InChI: InChI=1S/C16H10N4/c1-2-6-11-9(4-1)13-12(19-11)8-18-14-10-5-3-7-17-16(10)20-15(13)14/h1-8,19H,(H,17,20)
Standard InChI Key: YVTIEXKHDRKBSM-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-1 subunit 399 Activities
GABA receptor alpha-2 subunit 271 Activities
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GABA receptor alpha-3 subunit 187 Activities
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GABA receptor alpha-5 subunit 699 Activities
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GABA receptor alpha-6 subunit 26 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: 258.28 | Molecular Weight (Monoisotopic): 258.0905 | AlogP: 3.75 | #Rotatable Bonds: 0 |
| Polar Surface Area: 57.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.13 | CX Basic pKa: 2.74 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 5 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: -0.11 |
References
| 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):