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ID: ALA443780
Max Phase: Preclinical
Molecular Formula: C21H33NO2
Molecular Weight: 331.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOC(=O)C(C)(c1ccccc1)C1CCCCC1
Standard InChI: InChI=1S/C21H33NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3
Standard InChI Key: KFFUMWAFMBSHHP-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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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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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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CHRM4 Tclin Muscarinic acetylcholine receptor M2 and M4 (224 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M1 and M3 (256 Activities)
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Associated Targets(non-human)
Cavia porcellus (23802 Activities)
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Amy2 Pancreatic alpha-amylase (15 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: 331.50 | Molecular Weight (Monoisotopic): 331.2511 | AlogP: 4.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 5.19 | CX LogD: 3.62 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.62 |
References
| 1. Leader H, Gordon RK, Baumgold J, Boyd VL, Newman AH, Smejkal RM, Chiang PK.. (1992) Muscarinic receptor subtype specificity of (N,N-dialkylamino)alkyl 2-cyclohexyl-2-phenylpropionates: cylexphenes (cyclohexyl-substituted aprophen analogues)., 35 (7): [PMID:1560441] [10.1021/jm00085a017] |
Source
Source(1):