ID: ALA3805411
Chembl Id: CHEMBL3805411
PubChem CID: 127052893
Max Phase: Preclinical
Molecular Formula: C16H21NO2
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1C[C@H]2C(=O)C(O)=C3C=CCN4CCC[C@H]2[C@]34C1
Standard InChI: InChI=1S/C16H21NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11-,12-,16-/m1/s1
Standard InChI Key: IRBNEBXOQHDOSE-DSZLRUIBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 259.35 | Molecular Weight (Monoisotopic): 259.1572 | AlogP: 2.45 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 40.54 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.79 | CX Basic pKa: 9.70 | CX LogP: 1.28 | CX LogD: 0.84 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: 1.69 |
| 1. Ishiuchi K, Jiang WP, Fujiwara Y, Wu JB, Kitanaka S.. (2016) Serralongamines B-D, three new Lycopodium alkaloids from Lycopodium serratum var. longipetiolatum, and their inhibitory effects on foam cell formation in macrophages., 26 (11): [PMID:27086123] [10.1016/j.bmcl.2016.04.019] |
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