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N,N,N-Trimethyl-3-(4-(2-methylbenzo[b]thiophene-3-carbonyl)phenoxy)propan-1-aminium iodide ID: ALA4127792
Chembl Id: CHEMBL4127792
PubChem CID: 145963214
Max Phase: Preclinical
Molecular Formula: C22H26INO2S
Molecular Weight: 368.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1sc2ccccc2c1C(=O)c1ccc(OCCC[N+](C)(C)C)cc1.[I-]
Standard InChI: InChI=1S/C22H26NO2S.HI/c1-16-21(19-8-5-6-9-20(19)26-16)22(24)17-10-12-18(13-11-17)25-15-7-14-23(2,3)4;/h5-6,8-13H,7,14-15H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: UVAYMKXAXKOPHH-UHFFFAOYSA-M
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: 368.52Molecular Weight (Monoisotopic): 368.1679AlogP: 4.92#Rotatable Bonds: 7Polar Surface Area: 26.30Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 0.71CX LogD: 0.71Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.34Np Likeness Score: -0.53
References 1. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A.. (2018) Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases., 26 (11): [PMID:29764755 ] [10.1016/j.bmc.2018.03.030 ]