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rac-1'-((9-ethyl-9H-carbazol-3-yl)methyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-ol ID: ALA1934115
Chembl Id: CHEMBL1934115
PubChem CID: 57400177
Max Phase: Preclinical
Molecular Formula: C28H30N2O
Molecular Weight: 410.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCn1c2ccccc2c2cc(CN3CCC4(CC3)CC(O)c3ccccc34)ccc21
Standard InChI: InChI=1S/C28H30N2O/c1-2-30-25-10-6-4-7-21(25)23-17-20(11-12-26(23)30)19-29-15-13-28(14-16-29)18-27(31)22-8-3-5-9-24(22)28/h3-12,17,27,31H,2,13-16,18-19H2,1H3
Standard InChI Key: RGONDGBXSBUYKY-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: 410.56Molecular Weight (Monoisotopic): 410.2358AlogP: 5.79#Rotatable Bonds: 3Polar Surface Area: 28.40Molecular Species: BASEHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.41CX LogP: 5.00CX LogD: 3.00Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.46Np Likeness Score: -0.34
References 1. Chen X, Mihalic J, Fan P, Liang L, Lindstrom M, Wong S, Ye Q, Fu Y, Jaen J, Chen JL, Dai K, Li L.. (2012) Discovery and characterization of a potent and selective antagonist of melanin-concentrating hormone receptor 2., 22 (1): [PMID:22123324 ] [10.1016/j.bmcl.2011.10.125 ]