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ID: ALA5218505
Max Phase: Preclinical
Molecular Formula: C17H16ClN3O3S3
Molecular Weight: 441.99
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2scnc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
Standard InChI: InChI=1S/C17H16ClN3O3S3/c18-15-3-4-16(26-15)27(23,24)21-7-5-11(6-8-21)17(22)20-12-1-2-14-13(9-12)19-10-25-14/h1-4,9-11H,5-8H2,(H,20,22)
Standard InChI Key: JXYFPSMGLHFUDN-UHFFFAOYSA-N
Associated Targets(Human)
CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 441.99 | Molecular Weight (Monoisotopic): 441.0042 | AlogP: 4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 2.27 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -2.84 |
References
| 1. Capstick RA, Whomble D, Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Chang S, Blobaum AL, Niswender CM, Conn PJ, Jones CK, Lindsley CW, Han C.. (2022) Discovery of a potent M5 antagonist with improved clearance profile. Part 1: Piperidine amide-based antagonists., 76 [PMID:36113671] [10.1016/j.bmcl.2022.128988] |
Source
Source(1):