| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1589763
Max Phase: Preclinical
Molecular Formula: C22H18F2N4O2S
Molecular Weight: 440.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCc2ccncc2)nc2sc(C(=O)NCc3cccc(F)c3F)c(N)c12
Standard InChI: InChI=1S/C22H18F2N4O2S/c1-12-9-16(30-11-13-5-7-26-8-6-13)28-22-17(12)19(25)20(31-22)21(29)27-10-14-3-2-4-15(23)18(14)24/h2-9H,10-11,25H2,1H3,(H,27,29)
Standard InChI Key: WISIHNWJSXFHCG-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M4 6041 Activities
Associated Targets(non-human)
Muscarinic acetylcholine receptor M4 559 Activities
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 440.48 | Molecular Weight (Monoisotopic): 440.1119 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
| 2. Salovich JM, Vinson PN, Sheffler DJ, Lamsal A, Utley TJ, Blobaum AL, Bridges TM, Le U, Jones CK, Wood MR, Daniels JS, Conn PJ, Niswender CM, Lindsley CW, Hopkins CR.. (2012) Discovery of N-(4-methoxy-7-methylbenzo[d]thiazol-2-yl)isonicatinamide, ML293, as a novel, selective and brain penetrant positive allosteric modulator of the muscarinic 4 (M4) receptor., 22 (15): [PMID:22738637] [10.1016/j.bmcl.2012.05.109] |
| 3. Le U, Melancon BJ, Bridges TM, Vinson PN, Utley TJ, Lamsal A, Rodriguez AL, Venable D, Sheffler DJ, Jones CK, Blobaum AL, Wood MR, Daniels JS, Conn PJ, Niswender CM, Lindsley CW, Hopkins CR.. (2013) Discovery of a selective M₄ positive allosteric modulator based on the 3-amino-thieno[2,3-b]pyridine-2-carboxamide scaffold: development of ML253, a potent and brain penetrant compound that is active in a preclinical model of schizophrenia., 23 (1): [PMID:23177787] [10.1016/j.bmcl.2012.10.073] |
| 4. Wold EA, Chen J, Cunningham KA, Zhou J.. (2018) Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts., 62 (1): [PMID:30106578] [10.1021/acs.jmedchem.8b00875] |
Source
Source(2):