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ID: ALA4519301
Max Phase: Preclinical
Molecular Formula: C22H25FN2O2
Molecular Weight: 368.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OC1CN2CCC1CC2)N(CCc1ccc(F)cc1)c1ccccc1
Standard InChI: InChI=1S/C22H25FN2O2/c23-19-8-6-17(7-9-19)10-15-25(20-4-2-1-3-5-20)22(26)27-21-16-24-13-11-18(21)12-14-24/h1-9,18,21H,10-16H2
Standard InChI Key: UBXUDWCOFMMEAI-UHFFFAOYSA-N
Associated Targets(Human)
CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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Associated Targets(non-human)
Chrm1 Muscarinic acetylcholine receptor (3770 Activities)
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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 |
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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: 368.45 | Molecular Weight (Monoisotopic): 368.1900 | AlogP: 4.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.78 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.88 | CX LogP: 4.23 | CX LogD: 2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -0.67 |
References
| 1. Lee NR, Gujarathi S, Bommagani S, Siripurapu K, Zheng G, Dwoskin LP.. (2019) Muscarinic agonist, (±)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate: High affinity, but low subtype selectivity for human M1 - M5 muscarinic acetylcholine receptors., 29 (3): [PMID:30554957] [10.1016/j.bmcl.2018.12.022] |
Source
Source(1):