| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4469998
Max Phase: Preclinical
Molecular Formula: C17H14F3N3O3S2
Molecular Weight: 429.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cncc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12
Standard InChI: InChI=1S/C17H14F3N3O3S2/c1-9-6-22-8-12-13(9)14(21)15(27-12)16(24)23-7-10-2-4-11(5-3-10)28(25,26)17(18,19)20/h2-6,8H,7,21H2,1H3,(H,23,24)
Standard InChI Key: UAVHPQUKOMFDKH-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor M4 559 Activities
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: Unknown | 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 |
|---|
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: 429.45 | Molecular Weight (Monoisotopic): 429.0429 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.15 | 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: 3.68 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -1.63 |
References
| 1. Chopko TC, Han C, Gregro AR, Engers DW, Felts AS, Poslusney MS, Bollinger KA, Morrison RD, Bubser M, Lamsal A, Luscombe VB, Cho HP, Schnetz-Boutaud NC, Rodriguez AL, Chang S, Daniels JS, Stec DF, Niswender CM, Jones CK, Wood MR, Wood MW, Duggan ME, Brandon NJ, Conn PJ, Bridges TM, Lindsley CW, Melancon BJ.. (2019) SAR inspired by aldehyde oxidase (AO) metabolism: Discovery of novel, CNS penetrant tricyclic M4 PAMs., 29 (16): [PMID:31248774] [10.1016/j.bmcl.2019.06.032] |
Source
Source(1):