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13-(3-Fluorobenzyl)-dihydrocoptisine ID: ALA3706714
Chembl Id: CHEMBL3706714
PubChem CID: 122197342
Max Phase: Preclinical
Molecular Formula: C26H20FNO4
Molecular Weight: 429.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Fc1cccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)c1
Standard InChI: InChI=1S/C26H20FNO4/c27-17-3-1-2-15(8-17)9-20-18-4-5-22-26(32-14-29-22)21(18)12-28-7-6-16-10-23-24(31-13-30-23)11-19(16)25(20)28/h1-5,8,10-11H,6-7,9,12-14H2
Standard InChI Key: QGKKTKUMZNRIND-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 429.45Molecular Weight (Monoisotopic): 429.1376AlogP: 4.77#Rotatable Bonds: 2Polar Surface Area: 40.16Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.67CX LogP: 4.80CX LogD: 4.80Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.59Np Likeness Score: 0.07
References 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 ]