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ID: ALA210567
Max Phase: Preclinical
Molecular Formula: C32H39N3O2
Molecular Weight: 497.68
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
Standard InChI: InChI=1S/C32H39N3O2/c1-37-31-7-3-2-6-30(31)35-22-20-34(21-23-35)19-5-4-18-33-32(36)29-24-27-13-12-25-8-10-26(11-9-25)14-16-28(29)17-15-27/h2-3,6-11,15,17,24H,4-5,12-14,16,18-23H2,1H3,(H,33,36)
Standard InChI Key: ZKXPPFSIRYLWQE-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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
Properties Molecular Weight: 497.68Molecular Weight (Monoisotopic): 497.3042AlogP: 4.91#Rotatable Bonds: 8Polar Surface Area: 44.81Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 7.93CX LogP: 6.32CX LogD: 5.68Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.45Np Likeness Score: -0.50
References 1. Schlotter K, Boeckler F, Hübner H, Gmeiner P.. (2006) Fancy bioisosteres: novel paracyclophane derivatives as super-affinity dopamine D3 receptor antagonists., 49 (12): [PMID:16759104 ] [10.1021/jm060138d ] 2. Schlotter K, Boeckler F, Hübner H, Gmeiner P.. (2006) Fancy bioisosteres: novel paracyclophane derivatives as super-affinity dopamine D3 receptor antagonists., 49 (12): [PMID:16759104 ] [10.1021/jm060138d ] 3. Schlotter K, Boeckler F, Hübner H, Gmeiner P.. (2006) Fancy bioisosteres: novel paracyclophane derivatives as super-affinity dopamine D3 receptor antagonists., 49 (12): [PMID:16759104 ] [10.1021/jm060138d ] 4. Skultety M, Hübner H, Löber S, Gmeiner P.. (2010) Bioisosteric replacement leading to biologically active [2.2]paracyclophanes with altered binding profiles for aminergic G-protein-coupled receptors., 53 (19): [PMID:20839776 ] [10.1021/jm100899z ]
