The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
ID: ALA5186739
Max Phase: Preclinical
Molecular Formula: C21H25N3O2S
Molecular Weight: 383.52
Associated Items:
Representations Canonical SMILES: O=C(Nc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1)c1cccs1
Standard InChI: InChI=1S/C21H25N3O2S/c25-19(18-5-2-14-27-18)23-17-4-1-3-16(15-17)20(26)24-12-8-21(9-13-24)6-10-22-11-7-21/h1-5,14-15,22H,6-13H2,(H,23,25)
Standard InChI Key: PQGDUNWRHHLMNT-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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
Properties Molecular Weight: 383.52Molecular Weight (Monoisotopic): 383.1667AlogP: 3.61#Rotatable Bonds: 3Polar Surface Area: 61.44Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 10.33CX LogP: 2.57CX LogD: -0.18Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.85Np Likeness Score: -1.75
References 1. Bavo F, de-Jong H, Petersen J, Falk-Petersen CB, Löffler R, Sparrow E, Rostrup F, Eliasen JN, Wilhelmsen KS, Barslund K, Bundgaard C, Nielsen B, Kristiansen U, Wellendorph P, Bogdanov Y, Frølund B.. (2021) Structure-Activity Studies of 3,9-Diazaspiro[5.5]undecane-Based γ-Aminobutyric Acid Type A Receptor Antagonists with Immunomodulatory Effect., 64 (24.0): [PMID:34908407 ] [10.1021/acs.jmedchem.1c00290 ]
