ID: ALA2203567
Chembl Id: CHEMBL2203567
PubChem CID: 71462890
Max Phase: Preclinical
Molecular Formula: C18H33N
Molecular Weight: 263.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC1(CCC)C2CC3CC(C2)CC1(N(C)C)C3
Standard InChI: InChI=1S/C18H33N/c1-5-7-17(8-6-2)16-10-14-9-15(11-16)13-18(17,12-14)19(3)4/h14-16H,5-13H2,1-4H3
Standard InChI Key: CUBYAAOMDVYTFZ-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 263.47 | Molecular Weight (Monoisotopic): 263.2613 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| 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: 10.82 | CX LogP: 4.80 | CX LogD: 1.64 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 0.27 |
| 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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