ID: ALA3612180
Chembl Id: CHEMBL3612180
PubChem CID: 122187987
Max Phase: Preclinical
Molecular Formula: C26H19ClFNO4
Molecular Weight: 428.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1.[Cl-]
Standard InChI: InChI=1S/C26H19FNO4.ClH/c27-17-3-1-15(2-4-17)9-20-18-5-6-22-26(32-14-29-22)21(18)12-28-8-7-16-10-23-24(31-13-30-23)11-19(16)25(20)28;/h1-6,10-12H,7-9,13-14H2;1H/q+1;/p-1
Standard InChI Key: BLSPUHMCENTOIU-UHFFFAOYSA-M
| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 428.44 | Molecular Weight (Monoisotopic): 428.1293 | AlogP: 4.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 0.76 |
| 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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