ID: ALA4060185
Chembl Id: CHEMBL4060185
PubChem CID: 10471587
Max Phase: Preclinical
Molecular Formula: C17H12ClN3O2
Molecular Weight: 325.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2nc3c4cc(Cl)ccc4[nH]cc-3c2=O)cc1
Standard InChI: InChI=1S/C17H12ClN3O2/c1-23-12-5-3-11(4-6-12)21-17(22)14-9-19-15-7-2-10(18)8-13(15)16(14)20-21/h2-9,19H,1H3
Standard InChI Key: YMMRGIIZANFGIG-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 325.76 | Molecular Weight (Monoisotopic): 325.0618 | AlogP: 3.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 2.32 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.23 |
| 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] |
| 2. Sparling BA, DiMauro EF.. (2017) Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors., 27 (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073] |
| 3. Iorio MT, Rehman S, Bampali K, Stoeger B, Schnürch M, Ernst M, Mihovilovic MD.. (2019) Variations on a scaffold - Novel GABAA receptor modulators., 180 [PMID:31325782] [10.1016/j.ejmech.2019.07.008] |
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