ID: ALA4174296
Chembl Id: CHEMBL4174296
PubChem CID: 9989621
Max Phase: Preclinical
Molecular Formula: C10H16O2
Molecular Weight: 168.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@@H]1CCC(C=O)=C[C@H]1O
Standard InChI: InChI=1S/C10H16O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-7,9-10,12H,3-4H2,1-2H3/t9-,10+/m0/s1
Standard InChI Key: ZPACRXLIAKZISA-VHSXEESVSA-N
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| Natural Product: Yes | 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: 168.24 | Molecular Weight (Monoisotopic): 168.1150 | AlogP: 1.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.45 | CX LogD: 1.45 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: 2.64 |
| 1. Fois B, Bianco G, Sonar VP, Distinto S, Maccioni E, Meleddu R, Melis C, Marras L, Pompei R, Floris C, Caboni P, Cottiglia F.. (2017) Phenylpropenoids from Bupleurum fruticosum as Anti-Human Rhinovirus Species A Selective Capsid Binders., 80 (10): [PMID:29039946] [10.1021/acs.jnatprod.7b00648] |
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