1-(1-Benzyl-5-bromo-1H-indol-3-yl)-N,N-dimethylmethanamine

ID: ALA4553858

Chembl Id: CHEMBL4553858

PubChem CID: 129778447

Max Phase: Preclinical

Molecular Formula: C18H19BrN2

Molecular Weight: 343.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)Cc1cn(Cc2ccccc2)c2ccc(Br)cc12

Standard InChI:  InChI=1S/C18H19BrN2/c1-20(2)12-15-13-21(11-14-6-4-3-5-7-14)18-9-8-16(19)10-17(15)18/h3-10,13H,11-12H2,1-2H3

Standard InChI Key:  OTLNXWZADBQJMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553858

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.27

Molecular Weight (Monoisotopic): 342.0732

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.85

CX LogP: 4.73

CX LogD: 3.27

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.43

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

Source(1):

• Scientific Literature