| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3614050
Max Phase: Preclinical
Molecular Formula: C26H24ClNO5
Molecular Weight: 430.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)CCC)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.[Cl-]
Standard InChI: InChI=1S/C26H24NO5.ClH/c1-4-5-19(28)15(3)25-23-17(6-7-20-26(23)32-13-29-20)14(2)24-18-11-22-21(30-12-31-22)10-16(18)8-9-27(24)25;/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3;1H/q+1;/p-1
Standard InChI Key: BVGLRAPDFQRDAR-UHFFFAOYSA-M
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: 430.48 | Molecular Weight (Monoisotopic): 430.1649 | AlogP: 4.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.79 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: 0.84 |
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):