ID: ALA4217848
Chembl Id: CHEMBL4217848
PubChem CID: 145974283
Max Phase: Preclinical
Molecular Formula: C19H20F3NO5
Molecular Weight: 285.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H19NO3.C2HF3O2/c1-21-13-4-2-11(3-5-13)8-15-14-10-17(20)16(19)9-12(14)6-7-18-15;3-2(4,5)1(6)7/h2-5,9-10,15,18-20H,6-8H2,1H3;(H,6,7)
Standard InChI Key: CVGNSQBZPSDBCC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.34 | Molecular Weight (Monoisotopic): 285.1365 | AlogP: 2.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.72 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.54 | CX Basic pKa: 8.58 | CX LogP: 2.53 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: 1.09 |
| 1. Kato E, Kimura S, Kawabata J.. (2017) Ability of higenamine and related compounds to enhance glucose uptake in L6 cells., 25 (24): [PMID:29066136] [10.1016/j.bmc.2017.10.011] |
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