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ID: ALA255169
Chembl Id: CHEMBL255169
PubChem CID: 2986945
Max Phase: Preclinical
Molecular Formula: C21H26ClN3O
Molecular Weight: 371.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2Cl)CC1
Standard InChI: InChI=1S/C21H26ClN3O/c1-2-24-12-14-25(15-13-24)20-10-9-18(16-19(20)22)23-21(26)11-8-17-6-4-3-5-7-17/h3-7,9-10,16H,2,8,11-15H2,1H3,(H,23,26)
Standard InChI Key: SDHOGIQMQNVNCK-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 371.91 | Molecular Weight (Monoisotopic): 371.1764 | AlogP: 4.05 | #Rotatable Bonds: 6 |
Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 7.13 | CX LogP: 4.41 | CX LogD: 4.22 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.77 |
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] |
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