ID: ALA2203566
Chembl Id: CHEMBL2203566
PubChem CID: 71450359
Max Phase: Preclinical
Molecular Formula: C15H27N
Molecular Weight: 221.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1(CC)C2CC3CC(C2)CC1(NC)C3
Standard InChI: InChI=1S/C15H27N/c1-4-14(5-2)13-7-11-6-12(8-13)10-15(14,9-11)16-3/h11-13,16H,4-10H2,1-3H3
Standard InChI Key: YGDGWJWCWSQRCX-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 |
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| Molecular Weight: 221.39 | Molecular Weight (Monoisotopic): 221.2143 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 12.03 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.99 | CX LogP: 3.53 | CX LogD: 0.45 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 0.49 |
| 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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