ID: ALA3706717
Chembl Id: CHEMBL3706717
PubChem CID: 122197345
Max Phase: Preclinical
Molecular Formula: C27H23NO4
Molecular Weight: 425.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1
Standard InChI: InChI=1S/C27H23NO4/c1-16-2-4-17(5-3-16)10-21-19-6-7-23-27(32-15-29-23)22(19)13-28-9-8-18-11-24-25(31-14-30-24)12-20(18)26(21)28/h2-7,11-12H,8-10,13-15H2,1H3
Standard InChI Key: CJLZYZUJWNNIFG-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: 425.48 | Molecular Weight (Monoisotopic): 425.1627 | AlogP: 4.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.86 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: 0.34 |
| 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] |
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