ID: ALA5284592
Chembl Id: CHEMBL5284592
Max Phase: Preclinical
Molecular Formula: C21H23N5O
Molecular Weight: 361.45
Associated Items:
Canonical SMILES: c1cncc(C[C@@H]2[C@@H](Oc3ccc(-c4ccc[nH]4)nn3)C3CCN2CC3)c1
Standard InChI: InChI=1S/C21H23N5O/c1-3-15(14-22-9-1)13-19-21(16-7-11-26(19)12-8-16)27-20-6-5-18(24-25-20)17-4-2-10-23-17/h1-6,9-10,14,16,19,21,23H,7-8,11-13H2/t19-,21+/m1/s1
Standard InChI Key: ZKWHETNMJXBGTO-CTNGQTDRSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 361.45 | Molecular Weight (Monoisotopic): 361.1903 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.22 | CX LogP: 2.48 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.52 |
| 1. Mazurov A, Ho J, Low T, Hoeng J.. (2023) Novel α7 nicotinic acetylcholine receptor modulators as potential antitussive agents., 80 [PMID:36395996] [10.1016/j.bmcl.2022.129067] |
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