ID: ALA2203575
Chembl Id: CHEMBL2203575
PubChem CID: 71452179
Max Phase: Preclinical
Molecular Formula: C13H23N
Molecular Weight: 193.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC12CC3CC1(C)CC(N)(C2)C3(C)C
Standard InChI: InChI=1S/C13H23N/c1-10(2)9-5-11(3)7-13(10,14)8-12(11,4)6-9/h9H,5-8,14H2,1-4H3
Standard InChI Key: HJQHZSXRIOBYIY-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: 193.33 | Molecular Weight (Monoisotopic): 193.1830 | AlogP: 2.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.46 | CX LogP: 2.36 | CX LogD: -0.38 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: 1.06 |
| 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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