5-Methyl-3-(piperidin-1-ylmethyl)-1-(prop-2-yn-1-yl)-1H-indole

ID: ALA4585087

Chembl Id: CHEMBL4585087

PubChem CID: 155562122

Max Phase: Preclinical

Molecular Formula: C18H22N2

Molecular Weight: 266.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCn1cc(CN2CCCCC2)c2cc(C)ccc21

Standard InChI:  InChI=1S/C18H22N2/c1-3-9-20-14-16(13-19-10-5-4-6-11-19)17-12-15(2)7-8-18(17)20/h1,7-8,12,14H,4-6,9-11,13H2,2H3

Standard InChI Key:  FZKVVUQUJNYIPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4585087

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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: 266.39

Molecular Weight (Monoisotopic): 266.1783

AlogP: 3.57

#Rotatable Bonds: 3

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: 9.12

CX LogP: 3.83

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.66

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