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

ID: ALA4565304

Chembl Id: CHEMBL4565304

PubChem CID: 155543709

Max Phase: Preclinical

Molecular Formula: C17H19BrN2

Molecular Weight: 331.26

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H19BrN2/c1-2-8-20-13-14(12-19-9-4-3-5-10-19)16-11-15(18)6-7-17(16)20/h1,6-7,11,13H,3-5,8-10,12H2

Standard InChI Key:  BKSYURVADAFBIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565304

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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: 331.26

Molecular Weight (Monoisotopic): 330.0732

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 8.17

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.72

CX LogP: 4.08

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.65

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