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ID: ALA5281056
Chembl Id: CHEMBL5281056
Max Phase: Preclinical
Molecular Formula: C16H10N4
Molecular Weight: 258.28
Associated Items:
Names and Identifiers
Canonical SMILES: c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
Standard InChI: InChI=1S/C16H10N4/c1-2-4-11-9(3-1)14-13(19-11)8-18-15-10-5-6-17-7-12(10)20-16(14)15/h1-8,19-20H
Standard InChI Key: RZXWKGHDRQNABH-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)
GABRA2 Tclin GABA receptor alpha-2 subunit (271 Activities)
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GABRA3 Tclin GABA receptor alpha-3 subunit (187 Activities)
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GABRA5 Tclin GABA receptor alpha-5 subunit (699 Activities)
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GABRA6 Tclin 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: | 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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Calculated Properties
| Molecular Weight: 258.28 | Molecular Weight (Monoisotopic): 258.0905 | AlogP: 3.75 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 57.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.98 | CX Basic pKa: 5.23 | CX LogP: 2.16 | CX LogD: 2.15 |
| Aromatic Rings: 5 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: 0.15 |
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):