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

Alternative Forms

  1. Parent:

    ALA4586966

    ---

Associated Targets(Human)

CACNA1H Tclin Voltage-gated calcium channel (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cortical neurone (598 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 367.29Molecular Weight (Monoisotopic): 366.0943AlogP: 3.81#Rotatable Bonds: 7
Polar 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: 2.00
Aromatic 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]

Source