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

ID: ALA4516383

Chembl Id: CHEMBL4516383

PubChem CID: 132510883

Max Phase: Preclinical

Molecular Formula: C19H22N2

Molecular Weight: 278.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(CN(C)C)cn2Cc1ccccc1

Standard InChI:  InChI=1S/C19H22N2/c1-15-9-10-19-18(11-15)17(13-20(2)3)14-21(19)12-16-7-5-4-6-8-16/h4-11,14H,12-13H2,1-3H3

Standard InChI Key:  ZMOBUVZTSCWHID-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516383

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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: 278.40

Molecular Weight (Monoisotopic): 278.1783

AlogP: 4.06

#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: 8.96

CX LogP: 4.47

CX LogD: 2.91

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -1.45

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