ID: ALA3706712
Chembl Id: CHEMBL3706712
PubChem CID: 122197340
Max Phase: Preclinical
Molecular Formula: C26H19F2NO4
Molecular Weight: 447.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)c(F)c1
Standard InChI: InChI=1S/C26H19F2NO4/c27-16-2-1-15(21(28)9-16)7-19-17-3-4-22-26(33-13-30-22)20(17)11-29-6-5-14-8-23-24(32-12-31-23)10-18(14)25(19)29/h1-4,8-10H,5-7,11-13H2
Standard InChI Key: CERXBAQCQWXVAF-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: 447.44 | Molecular Weight (Monoisotopic): 447.1282 | AlogP: 4.90 | #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: 4.26 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -0.05 |
| 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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