| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612178
Max Phase: Preclinical
Molecular Formula: C33H30ClNO5
Molecular Weight: 520.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)c1ccc(CC(C)C)cc1)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.[Cl-]
Standard InChI: InChI=1S/C33H30NO5.ClH/c1-18(2)13-21-5-7-22(8-6-21)32(35)20(4)31-29-24(9-10-26-33(29)39-17-36-26)19(3)30-25-15-28-27(37-16-38-28)14-23(25)11-12-34(30)31;/h5-10,14-15,18H,4,11-13,16-17H2,1-3H3;1H/q+1;/p-1
Standard InChI Key: CPRHHBXYBCTJAN-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: 520.61 | Molecular Weight (Monoisotopic): 520.2118 | AlogP: 6.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.87 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.18 | Np Likeness Score: 0.61 |
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):