1-(4-Chlorobenzyl)-5-methyl-3-(piperidin-1-ylmethyl)-1H-indole

ID: ALA4228209

Chembl Id: CHEMBL4228209

PubChem CID: 145970452

Max Phase: Preclinical

Molecular Formula: C22H25ClN2

Molecular Weight: 352.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C22H25ClN2/c1-17-5-10-22-21(13-17)19(15-24-11-3-2-4-12-24)16-25(22)14-18-6-8-20(23)9-7-18/h5-10,13,16H,2-4,11-12,14-15H2,1H3

Standard InChI Key:  LRAFONLWYFRVHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4228209

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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: 352.91

Molecular Weight (Monoisotopic): 352.1706

AlogP: 5.64

#Rotatable Bonds: 4

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.10

CX LogP: 5.93

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: -1.55

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]

Source

Source(1):

• Scientific Literature