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[1-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-piperidin-4-yl]-acetic acid ID: ALA4170903
Chembl Id: CHEMBL4170903
PubChem CID: 11187409
Max Phase: Preclinical
Molecular Formula: C18H20N4O2S
Molecular Weight: 356.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
Standard InChI: InChI=1S/C18H20N4O2S/c23-16(24)10-12-3-7-22(8-4-12)11-13-1-2-15-14(9-13)21-17-18(25-15)20-6-5-19-17/h1-2,5-6,9,12H,3-4,7-8,10-11H2,(H,19,21)(H,23,24)
Standard InChI Key: LBHPTQZJNPWDQA-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: 356.45Molecular Weight (Monoisotopic): 356.1307AlogP: 3.37#Rotatable Bonds: 4Polar Surface Area: 78.35Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.07CX Basic pKa: 8.26CX LogP: -0.13CX LogD: -0.17Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.74Np Likeness Score: -1.01
References 1. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E.. (2017) Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties., 138 [PMID:28734245 ] [10.1016/j.ejmech.2017.07.009 ]