| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762590
Max Phase: Preclinical
Molecular Formula: C19H21NO4
Molecular Weight: 327.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(OC)c1CN1CCc2cc3c(cc2C1)OCO3
Standard InChI: InChI=1S/C19H21NO4/c1-21-16-4-3-5-17(22-2)15(16)11-20-7-6-13-8-18-19(24-12-23-18)9-14(13)10-20/h3-5,8-9H,6-7,10-12H2,1-2H3
Standard InChI Key: CAZSRABGQXOEQU-UHFFFAOYSA-N
Associated Targets(non-human)
BV-2 3710 Activities
Molecule Features
| 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 |
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: 327.38 | Molecular Weight (Monoisotopic): 327.1471 | AlogP: 2.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.13 | CX LogP: 2.99 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.36 |
References
| 1. Gabet B,Kuo PC,Fuentes S,Patel Y,Adow A,Alsakka M,Avila P,Beam T,Yen JH,Brown DA. (2018) Identification of N-benzyltetrahydroisoquinolines as novel anti-neuroinflammatory agents., 26 (21.0): [PMID:30449427] [10.1016/j.bmc.2018.10.020] |
Source
Source(1):