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SID17504152 ID: ALA1367106
Chembl Id: CHEMBL1367106
PubChem CID: 12004472
Max Phase: Preclinical
Molecular Formula: C21H24BrN
Molecular Weight: 290.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[N@+]12CC[C@H](CC1)C(=C(c1ccccc1)c1ccccc1)C2.[Br-]
Standard InChI: InChI=1S/C21H24N.BrH/c1-22-14-12-17(13-15-22)20(16-22)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17H,12-16H2,1H3;1H/q+1;/p-1/t17-,22+;
Standard InChI Key: GXJDZDDWBBKKBZ-XSMGKTDWSA-M
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
Calculated Properties Molecular Weight: 290.43Molecular Weight (Monoisotopic): 290.1903AlogP: 4.36#Rotatable Bonds: 2Polar Surface Area: 0.00Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: -0.18CX LogD: -0.18Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.72Np Likeness Score: 0.36
References 1. PubChem BioAssay data set,
