| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706713
Max Phase: Preclinical
Molecular Formula: C27H20N2O4
Molecular Weight: 436.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1
Standard InChI: InChI=1S/C27H20N2O4/c28-12-17-3-1-16(2-4-17)9-21-19-5-6-23-27(33-15-30-23)22(19)13-29-8-7-18-10-24-25(32-14-31-24)11-20(18)26(21)29/h1-6,10-11H,7-9,13-15H2
Standard InChI Key: QFLNBWPRGBBCDL-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: 436.47 | Molecular Weight (Monoisotopic): 436.1423 | AlogP: 4.50 | #Rotatable Bonds: 2 |
| 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: | CX Basic pKa: 4.71 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: 0.12 |
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):