ID: ALA4649367
Chembl Id: CHEMBL4649367
PubChem CID: 156022266
Max Phase: Preclinical
Molecular Formula: C18H22NO3+
Molecular Weight: 300.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[N+]1(C)CCc2cc(O)c(O)cc2C1Cc1ccc(O)cc1
Standard InChI: InChI=1S/C18H21NO3/c1-19(2)8-7-13-10-17(21)18(22)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16H,7-9H2,1-2H3,(H2-,20,21,22)/p+1
Standard InChI Key: GZCZUQLKNREJGE-UHFFFAOYSA-O
| 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: Unknown | 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: 300.38 | Molecular Weight (Monoisotopic): 300.1594 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.14 | CX Basic pKa: ┄ | CX LogP: -1.05 | CX LogD: -0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: 1.69 |
| 1. Freitas L, Valli M, Dametto AC, Pennacchi PC, Andricopulo AD, Maria-Engler SS, Bolzani VS.. (2020) Advanced Glycation End Product Inhibition by Alkaloids from Ocotea paranapiacabensis for the Prevention of Skin Aging., 83 (3): [PMID:32134650] [10.1021/acs.jnatprod.9b01083] |
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