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ID: ALA76164
Max Phase: Preclinical
Molecular Formula: C29H38N2O8S2
Molecular Weight: 606.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1
Standard InChI: InChI=1S/C29H38N2O8S2/c1-2-19-40(32,33)31-15-11-24(12-16-31)30-13-9-23(10-14-30)29(38-17-18-39-29)22-3-5-25(6-4-22)41(34,35)26-7-8-27-28(20-26)37-21-36-27/h3-8,20,23-24H,2,9-19,21H2,1H3
Standard InChI Key: RZONVHYKSUHFCL-UHFFFAOYSA-N
Associated Targets(Human)
CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
CHRM1 Tclin Muscarinic acetylcholine receptors; M1 & M2 (498 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptors; M2 & M3 (708 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: 606.76 | Molecular Weight (Monoisotopic): 606.2070 | AlogP: 3.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.24 | CX LogP: 2.92 | CX LogD: 2.69 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.45 | Np Likeness Score: -0.80 |
References
| 1. Boyle CD, Chackalamannil S, Clader JW, Greenlee WJ, Josien HB, Kaminski JJ, Kozlowski JA, McCombie SW, Nazareno DV, Tagat JR, Wang Y, Zhou G, Billard W, Binch H, Crosby G, Cohen-Williams M, Coffin VL, Cox KA, Grotz DE, Duffy RA, Ruperto V, Lachowicz JE.. (2001) Metabolic stabilization of benzylidene ketal M(2) muscarinic receptor antagonists via halonaphthoic acid substitution., 11 (17): [PMID:11527721] [10.1016/s0960-894x(01)00435-8] |
| 2. Boyle CD, Chackalamannil S, Chen LY, Dugar S, Pushpavanam P, Billard W, Binch H, Crosby G, Cohen-Williams M, Coffin VL, Duffy RA, Ruperto V, Lachowicz JE.. (2000) Benzylidene ketal derivatives as M2 muscarinic receptor antagonists., 10 (24): [PMID:11133078] [10.1016/s0960-894x(00)00553-9] |
| 3. Wu YJ, Meanwell NA.. (2021) Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design., 64 (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790] |
Source
Source(1):