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

ID: ALA4578380

Chembl Id: CHEMBL4578380

PubChem CID: 132510881

Max Phase: Preclinical

Molecular Formula: C19H28N2

Molecular Weight: 284.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCn1cc(CN2CCCCC2)c2cc(C)ccc21

Standard InChI:  InChI=1S/C19H28N2/c1-3-4-12-21-15-17(14-20-10-6-5-7-11-20)18-13-16(2)8-9-19(18)21/h8-9,13,15H,3-7,10-12,14H2,1-2H3

Standard InChI Key:  RPRFSYJRPDXQFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4578380

   ---

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: 284.45

Molecular Weight (Monoisotopic): 284.2252

AlogP: 4.74

#Rotatable Bonds: 5

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: 9.10

CX LogP: 4.92

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.59

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