5-Bromo-1-(4-(piperidin-1-yl)butyl)-3-(piperidin-1-ylmethyl)-1H-indole

ID: ALA4560105

Chembl Id: CHEMBL4560105

PubChem CID: 155558207

Max Phase: Preclinical

Molecular Formula: C23H34BrN3

Molecular Weight: 432.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc2c(c1)c(CN1CCCCC1)cn2CCCCN1CCCCC1

Standard InChI:  InChI=1S/C23H34BrN3/c24-21-9-10-23-22(17-21)20(18-26-14-5-2-6-15-26)19-27(23)16-8-7-13-25-11-3-1-4-12-25/h9-10,17,19H,1-8,11-16,18H2

Standard InChI Key:  QQXQSDWOLBGZJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4560105

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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: 432.45

Molecular Weight (Monoisotopic): 431.1936

AlogP: 5.66

#Rotatable Bonds: 7

Polar Surface Area: 11.41

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.92

CX LogP: 5.30

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.35

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