ID: ALA3706718
Chembl Id: CHEMBL3706718
PubChem CID: 122197346
Max Phase: Preclinical
Molecular Formula: C27H23NO5
Molecular Weight: 441.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1
Standard InChI: InChI=1S/C27H23NO5/c1-29-18-4-2-16(3-5-18)10-21-19-6-7-23-27(33-15-30-23)22(19)13-28-9-8-17-11-24-25(32-14-31-24)12-20(17)26(21)28/h2-7,11-12H,8-10,13-15H2,1H3
Standard InChI Key: DGHJJVXOUHBBGU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 441.48 | Molecular Weight (Monoisotopic): 441.1576 | AlogP: 4.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.78 | CX LogP: 4.50 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: 0.40 |
| 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(1):
