| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3614048
Max Phase: Preclinical
Molecular Formula: C24H20ClNO5
Molecular Weight: 402.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C(C)=O)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.[Cl-]
Standard InChI: InChI=1S/C24H20NO5.ClH/c1-12(14(3)26)23-21-16(4-5-18-24(21)30-11-27-18)13(2)22-17-9-20-19(28-10-29-20)8-15(17)6-7-25(22)23;/h4-5,8-9H,1,6-7,10-11H2,2-3H3;1H/q+1;/p-1
Standard InChI Key: YPZRDXUBXUFGQX-UHFFFAOYSA-M
Associated Targets(Human)
X-box-binding protein 1 1001 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 402.43 | Molecular Weight (Monoisotopic): 402.1336 | AlogP: 3.72 | #Rotatable Bonds: 2 |
| 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: -0.35 | CX LogD: -0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 0.89 |
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):