| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2041539
Max Phase: Preclinical
Molecular Formula: C13H22O2
Molecular Weight: 210.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1CCC(C2CC3CCC2C3)CC1O
Standard InChI: InChI=1S/C13H22O2/c14-12-4-3-10(7-13(12)15)11-6-8-1-2-9(11)5-8/h8-15H,1-7H2
Standard InChI Key: SGUPAOBRTOEZCB-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix protein 2 436 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: 210.32 | Molecular Weight (Monoisotopic): 210.1620 | AlogP: 1.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: 1.39 |
References
| 1. Wang J, Ma C, Balannik V, Pinto LH, Lamb RA, Degrado WF.. (2011) Exploring the Requirements for the Hydrophobic Scaffold and Polar Amine in inhibitors of M2 from Influenza A Virus., 2 (4): [PMID:21691418] [10.1021/ml100297w] |
Source
Source(1):