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Ethyl 4-(5-Bromo-3-((dimethylamino)methyl)-1H-indol-1-yl)-butanoate ID: ALA4586966
Chembl Id: CHEMBL4586966
PubChem CID: 155566663
Max Phase: Preclinical
Molecular Formula: C17H23BrN2O2
Molecular Weight: 367.29
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CCCn1cc(CN(C)C)c2cc(Br)ccc21
Standard InChI: InChI=1S/C17H23BrN2O2/c1-4-22-17(21)6-5-9-20-12-13(11-19(2)3)15-10-14(18)7-8-16(15)20/h7-8,10,12H,4-6,9,11H2,1-3H3
Standard InChI Key: MDDYMAUKNDPRRE-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 367.29Molecular Weight (Monoisotopic): 366.0943AlogP: 3.81#Rotatable Bonds: 7Polar Surface Area: 34.47Molecular Species: BASEHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.90CX LogP: 3.51CX LogD: 2.00Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.70Np Likeness Score: -1.34
References 1. Lajarín-Cuesta R, Nanclares C, Arranz-Tagarro JA, González-Lafuente L, Arribas RL, Araujo de Brito M, Gandía L, de Los Ríos C.. (2016) Gramine Derivatives Targeting Ca(2+) Channels and Ser/Thr Phosphatases: A New Dual Strategy for the Treatment of Neurodegenerative Diseases., 59 (13): [PMID:27280380 ] [10.1021/acs.jmedchem.6b00478 ]