| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2324199
Max Phase: Preclinical
Molecular Formula: C17H23NO
Molecular Weight: 257.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@@H](/N=C/c2ccc(O)cc2)C[C@H]2C[C@@H]1C2(C)C
Standard InChI: InChI=1S/C17H23NO/c1-11-15-8-13(17(15,2)3)9-16(11)18-10-12-4-6-14(19)7-5-12/h4-7,10-11,13,15-16,19H,8-9H2,1-3H3/b18-10+/t11-,13+,15-,16-/m0/s1
Standard InChI Key: RDCBUFYMRDVVII-MRHFBNCGSA-N
Associated Targets(non-human)
Influenza virus A matrix protein M2 517 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 257.38 | Molecular Weight (Monoisotopic): 257.1780 | AlogP: 3.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.59 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: 8.30 | CX LogP: 3.72 | CX LogD: 2.99 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: 0.72 |
References
| 1. Wang J, Ma C, Wang J, Jo H, Canturk B, Fiorin G, Pinto LH, Lamb RA, Klein ML, DeGrado WF.. (2013) Discovery of novel dual inhibitors of the wild-type and the most prevalent drug-resistant mutant, S31N, of the M2 proton channel from influenza A virus., 56 (7): [PMID:23437766] [10.1021/jm301538e] |
Source
Source(1):