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ID: ALA429320
Max Phase: Preclinical
Molecular Formula: C19H28ClN3O
Molecular Weight: 349.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2Cl)CC1
Standard InChI: InChI=1S/C19H28ClN3O/c1-2-22-10-12-23(13-11-22)18-9-8-16(14-17(18)20)21-19(24)15-6-4-3-5-7-15/h8-9,14-15H,2-7,10-13H2,1H3,(H,21,24)
Standard InChI Key: XFHLEOOAWLOFHN-UHFFFAOYSA-N
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 349.91 | Molecular Weight (Monoisotopic): 349.1921 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.13 | CX LogP: 4.24 | CX LogD: 4.06 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.89 | Np Likeness Score: -2.08 |
References
| 1. Lewis LM, Sheffler D, Williams R, Bridges TM, Kennedy JP, Brogan JT, Mulder MJ, Williams L, Nalywajko NT, Niswender CM, Weaver CD, Conn PJ, Lindsley CW.. (2008) Synthesis and SAR of selective muscarinic acetylcholine receptor subtype 1 (M1 mAChR) antagonists., 18 (3): [PMID:18178088] [10.1016/j.bmcl.2007.12.051] |
