1-benzyl-5-methyl-3-(piperidin-1-ylmethyl)-1H-indole

ID: ALA4226275

Chembl Id: CHEMBL4226275

PubChem CID: 132510884

Max Phase: Preclinical

Molecular Formula: C22H26N2

Molecular Weight: 318.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1

Standard InChI:  InChI=1S/C22H26N2/c1-18-10-11-22-21(14-18)20(16-23-12-6-3-7-13-23)17-24(22)15-19-8-4-2-5-9-19/h2,4-5,8-11,14,17H,3,6-7,12-13,15-16H2,1H3

Standard InChI Key:  BNGDBFOWOKKBKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226275

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 318.46

Molecular Weight (Monoisotopic): 318.2096

AlogP: 4.98

#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: 9.11

CX LogP: 5.33

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.40

References

1. Gonzalez D, Arribas RL, Viejo L, Lajarin-Cuesta R, de Los Rios C..  (2018)  Substituent effect of N-benzylated gramine derivatives that prevent the PP2A inhibition and dissipate the neuronal Ca2+ overload, as a multitarget strategy for the treatment of Alzheimer's disease.,  26  (9): [PMID:29656989] [10.1016/j.bmc.2018.04.019]

2. 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