ID: ALA3614047
Chembl Id: CHEMBL3614047
PubChem CID: 117646613
Max Phase: Preclinical
Molecular Formula: C22H19NO5
Molecular Weight: 377.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CC1c2c(ccc3c2OCO3)C=C2c3cc4c(cc3CCN21)OCO4
Standard InChI: InChI=1S/C22H19NO5/c1-12(24)6-17-21-14(2-3-18-22(21)28-11-25-18)7-16-15-9-20-19(26-10-27-20)8-13(15)4-5-23(16)17/h2-3,7-9,17H,4-6,10-11H2,1H3
Standard InChI Key: WFOACGQBBBLAIM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 377.40 | Molecular Weight (Monoisotopic): 377.1263 | AlogP: 3.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.08 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: 1.12 |
| 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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