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ID: ALA2377387
Max Phase: Preclinical
Molecular Formula: C20H25NO2S
Molecular Weight: 343.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCSC(=O)C(O)(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C20H25NO2S/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
Standard InChI Key: BEJYISOPDBBZRK-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M1 and M3 256 Activities
Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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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: 343.49 | Molecular Weight (Monoisotopic): 343.1606 | AlogP: 3.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.54 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 9.32 | CX LogP: 3.93 | CX LogD: 2.01 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -0.68 |
References
| 1. Bhattacharjee AK, Pomponio JW, Evans SA, Pervitsky D, Gordon RK.. (2013) Discovery of subtype selective muscarinic receptor antagonists as alternatives to atropine using in silico pharmacophore modeling and virtual screening methods., 21 (9): [PMID:23523385] [10.1016/j.bmc.2013.01.072] |
Source
Source(1):