| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3612179
Max Phase: Preclinical
Molecular Formula: C20H14N2O4
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1c2c(ccc3c2OCO3)C=C2c3cc4c(cc3CCN21)OCO4
Standard InChI: InChI=1S/C20H14N2O4/c21-8-15-19-12(1-2-16-20(19)26-10-23-16)5-14-13-7-18-17(24-9-25-18)6-11(13)3-4-22(14)15/h1-2,5-7,15H,3-4,9-10H2
Standard InChI Key: PSYCZVJSBCHQQB-UHFFFAOYSA-N
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 |
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Properties
| Molecular Weight: 346.34 | Molecular Weight (Monoisotopic): 346.0954 | AlogP: 3.08 | #Rotatable Bonds: 0 |
| Polar Surface Area: 63.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.89 | CX Basic pKa: 0.85 | CX LogP: 2.52 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 0.99 |
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):