ID: ALA3612191
Chembl Id: CHEMBL3612191
PubChem CID: 71573112
Max Phase: Preclinical
Molecular Formula: C26H22ClNO5
Molecular Weight: 428.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C(=O)C1CC1)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3.[Cl-]
Standard InChI: InChI=1S/C26H22NO5.ClH/c1-13-17-5-6-19-26(32-12-29-19)22(17)24(14(2)25(28)15-3-4-15)27-8-7-16-9-20-21(31-11-30-20)10-18(16)23(13)27;/h5-6,9-10,15H,2-4,7-8,11-12H2,1H3;1H/q+1;/p-1
Standard InChI Key: YVAGFXXXRPDBHL-UHFFFAOYSA-M
| 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: 428.46 | Molecular Weight (Monoisotopic): 428.1492 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: 0.78 |
| 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] |
Source(1):
