ID: ALA3706716
Chembl Id: CHEMBL3706716
PubChem CID: 122197344
Max Phase: Preclinical
Molecular Formula: C26H20FNO4
Molecular Weight: 429.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccccc1CC1=C2c3cc4c(cc3CCN2Cc2c1ccc1c2OCO1)OCO4
Standard InChI: InChI=1S/C26H20FNO4/c27-21-4-2-1-3-16(21)9-19-17-5-6-22-26(32-14-29-22)20(17)12-28-8-7-15-10-23-24(31-13-30-23)11-18(15)25(19)28/h1-6,10-11H,7-9,12-14H2
Standard InChI Key: HFVBCYSJMWTEBK-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: 429.45 | Molecular Weight (Monoisotopic): 429.1376 | AlogP: 4.77 | #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: 4.37 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: 0.02 |
| 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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