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

ID: ALA4561530

Chembl Id: CHEMBL4561530

PubChem CID: 155559147

Max Phase: Preclinical

Molecular Formula: C24H37N3

Molecular Weight: 367.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(CN1CCCCC1)cn2CCCCN1CCCCC1

Standard InChI:  InChI=1S/C24H37N3/c1-21-10-11-24-23(18-21)22(19-26-15-6-3-7-16-26)20-27(24)17-9-8-14-25-12-4-2-5-13-25/h10-11,18,20H,2-9,12-17,19H2,1H3

Standard InChI Key:  NPAFSQURVIFYKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4561530

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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: 367.58

Molecular Weight (Monoisotopic): 367.2987

AlogP: 5.20

#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: 9.98

CX LogP: 5.05

CX LogD: 0.88

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.36

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