| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3353291
Max Phase: Preclinical
Molecular Formula: C25H19F3N2O3
Molecular Weight: 452.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)cc1C
Standard InChI: InChI=1S/C25H19F3N2O3/c1-14-11-16(7-8-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-12-19(26)22(28)20(27)13-15/h3-8,11-13H,9-10H2,1-2H3/t25-/m1/s1
Standard InChI Key: LYXGACOPHGGKEX-RUZDIDTESA-N
Associated Targets(Human)
Plasma 7708 Activities
Muscarinic acetylcholine receptor M5 4677 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Muscarinic acetylcholine receptor M5 132 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: 452.43 | Molecular Weight (Monoisotopic): 452.1348 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -0.57 |
References
| 1. Kurata H, Gentry PR, Kokubo M, Cho HP, Bridges TM, Niswender CM, Byers FW, Wood MR, Daniels JS, Conn PJ, Lindsley CW.. (2015) Further optimization of the M5 NAM MLPCN probe ML375: tactics and challenges., 25 (3): [PMID:25542588] [10.1016/j.bmcl.2014.11.082] |
Source
Source(1):