5-Methyl-1-(4-methylbenzyl)-3-(piperidin-1-ylmethyl)-1H-indole

ID: ALA4226864

Chembl Id: CHEMBL4226864

PubChem CID: 145969507

Max Phase: Preclinical

Molecular Formula: C23H28N2

Molecular Weight: 332.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2cc(CN3CCCCC3)c3cc(C)ccc32)cc1

Standard InChI:  InChI=1S/C23H28N2/c1-18-6-9-20(10-7-18)15-25-17-21(16-24-12-4-3-5-13-24)22-14-19(2)8-11-23(22)25/h6-11,14,17H,3-5,12-13,15-16H2,1-2H3

Standard InChI Key:  IEVRQNHCANGOFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226864

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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: 332.49

Molecular Weight (Monoisotopic): 332.2252

AlogP: 5.29

#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: 9.12

CX LogP: 5.84

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -1.34

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