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ID: ALA4102958
Max Phase: Preclinical
Molecular Formula: C17H14N4O3
Molecular Weight: 322.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])Oc1ccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)cn1
Standard InChI: InChI=1S/C17H14N4O3/c1-23-11-4-5-12-14(7-11)18-9-13-16(12)20-21(17(13)22)10-3-6-15(24-2)19-8-10/h3-9,18H,1-2H3/i2D3
Standard InChI Key: PGJSGISRRSZYOK-BMSJAHLVSA-N
Associated Targets(Human)
Liver 3974 Activities
GABA-A receptor; alpha-6/beta-3/gamma-2 367 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Liver 8163 Activities
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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: 322.32 | Molecular Weight (Monoisotopic): 322.1066 | AlogP: 2.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.60 | CX Basic pKa: 2.02 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.32 |
References
| 1. Knutson DE, Kodali R, Divović B, Treven M, Stephen MR, Zahn NM, Dobričić V, Huber AT, Meirelles MA, Verma RS, Wimmer L, Witzigmann C, Arnold LA, Chiou LC, Ernst M, Mihovilovic MD, Savić MM, Sieghart W, Cook JM.. (2018) Design and Synthesis of Novel Deuterated Ligands Functionally Selective for the γ-Aminobutyric Acid Type A Receptor (GABAAR) α6 Subtype with Improved Metabolic Stability and Enhanced Bioavailability., 61 (6): [PMID:29481759] [10.1021/acs.jmedchem.7b01664] |
Source
Source(1):