1-Benzyl-5-bromo-3-(piperidin-1-ylmethyl)-1H-indole

ID: ALA4520312

Chembl Id: CHEMBL4520312

PubChem CID: 132510882

Max Phase: Preclinical

Molecular Formula: C21H23BrN2

Molecular Weight: 383.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc2c(c1)c(CN1CCCCC1)cn2Cc1ccccc1

Standard InChI:  InChI=1S/C21H23BrN2/c22-19-9-10-21-20(13-19)18(15-23-11-5-2-6-12-23)16-24(21)14-17-7-3-1-4-8-17/h1,3-4,7-10,13,16H,2,5-6,11-12,14-15H2

Standard InChI Key:  NGXDEUPDHNTODL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4520312

   ---

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: 383.33

Molecular Weight (Monoisotopic): 382.1045

AlogP: 5.44

#Rotatable Bonds: 4

Polar Surface Area: 8.17

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.72

CX LogP: 5.58

CX LogD: 5.09

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -1.39

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