ID: ALA117202
Chembl Id: CHEMBL117202
PubChem CID: 44343668
Max Phase: Preclinical
Molecular Formula: C16H25N3O
Molecular Weight: 275.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCOc1nccnc1[C@@H]1CN2CCC1C2
Standard InChI: InChI=1S/C16H25N3O/c1-2-3-4-5-10-20-16-15(17-7-8-18-16)14-12-19-9-6-13(14)11-19/h7-8,13-14H,2-6,9-12H2,1H3/t13?,14-/m1/s1
Standard InChI Key: NFWZXXINCSENSK-ARLHGKGLSA-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: 275.40 | Molecular Weight (Monoisotopic): 275.1998 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 38.25 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.69 | CX LogP: 2.41 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.72 | Np Likeness Score: 0.07 |
| 1. Ward JS, Merritt L, Calligaro DO, Bymaster FP, Shannon HE, Sawyer BD, Mitch CH, Deeter JB, Peters SC, Sheardown MJ, Olesen PH, Swedberg MD, Sauerberg P.. (1995) Functionally selective M1 muscarinic agonists. 3. Side chains and azacycles contributing to functional muscarinic selectivity among pyrazinylazacycles., 38 (18): [PMID:7658434] [10.1021/jm00018a007] |
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