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ID: ALA85892
Max Phase: Preclinical
Molecular Formula: C25H25BrN2O
Molecular Weight: 449.39
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(c1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C25H25BrN2O/c26-22-11-13-23(14-12-22)28(25(29)21-9-5-2-6-10-21)24-15-17-27(18-16-24)19-20-7-3-1-4-8-20/h1-14,24H,15-19H2
Standard InChI Key: CHMIKIFFWBMPHB-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: 449.39Molecular Weight (Monoisotopic): 448.1150AlogP: 5.76#Rotatable Bonds: 5Polar Surface Area: 23.55Molecular Species: NEUTRALHBA: 2HBD: 0#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1CX Acidic pKa: CX Basic pKa: 8.34CX LogP: 5.45CX LogD: 4.46Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.49Np Likeness Score: -1.34
References 1. Diouf O, Gadeau S, Chellé F, Gelbcke M, Talaga P, Christophe B, Gillard M, Massingham R, Guyaux M.. (2002) A new series of M3 muscarinic antagonists based on the 4-amino-piperidine scaffold., 12 (18): [PMID:12182854 ] [10.1016/s0960-894x(02)00487-0 ]
