ID: ALA2203579
Chembl Id: CHEMBL2203579
PubChem CID: 71459394
Max Phase: Preclinical
Molecular Formula: C17H29N
Molecular Weight: 247.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C2CC3CC(C2)CC1(N1CCCCC1)C3
Standard InChI: InChI=1S/C17H29N/c1-16(2)15-9-13-8-14(10-15)12-17(16,11-13)18-6-4-3-5-7-18/h13-15H,3-12H2,1-2H3
Standard InChI Key: ORMSTPJKLLLGII-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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| Molecular Weight: 247.43 | Molecular Weight (Monoisotopic): 247.2300 | AlogP: 4.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.43 | CX LogP: 3.87 | CX LogD: 0.49 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: 0.73 |
| 1. Torres E, Fernández R, Miquet S, Font-Bardia M, Vanderlinden E, Naesens L, Vázquez S.. (2012) Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds., 3 (12): [PMID:24900429] [10.1021/ml300279b] |
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