| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706719
Max Phase: Preclinical
Molecular Formula: C27H20F3NO4
Molecular Weight: 479.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)c1
Standard InChI: InChI=1S/C27H20F3NO4/c28-27(29,30)17-3-1-2-15(8-17)9-20-18-4-5-22-26(35-14-32-22)21(18)12-31-7-6-16-10-23-24(34-13-33-23)11-19(16)25(20)31/h1-5,8,10-11H,6-7,9,12-14H2
Standard InChI Key: PRUNUAQIQQYUQG-UHFFFAOYSA-N
Associated Targets(Human)
X-box-binding protein 1 1001 Activities
Molecule Features
| 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 |
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: 479.45 | Molecular Weight (Monoisotopic): 479.1344 | AlogP: 5.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.73 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: 0.02 |
References
| 1. Zhang ZH, Zhang HJ, Deng AJ, Wang B, Li ZH, Liu Y, Wu LQ, Wang WJ, Qin HL.. (2015) Synthesis and Structure-Activity Relationships of Quaternary Coptisine Derivatives as Potential Anti-ulcerative Colitis Agents., 58 (18): [PMID:26321079] [10.1021/acs.jmedchem.5b00964] |
Source
Source(1):