N,N-Dimethyl-1-(5-methyl-1-(4-(piperidin-1-yl)butyl)-1H-indol-3-yl)methanamine

ID: ALA4551655

Chembl Id: CHEMBL4551655

PubChem CID: 155555358

Max Phase: Preclinical

Molecular Formula: C21H33N3

Molecular Weight: 327.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)c(CN(C)C)cn2CCCCN1CCCCC1

Standard InChI:  InChI=1S/C21H33N3/c1-18-9-10-21-20(15-18)19(16-22(2)3)17-24(21)14-8-7-13-23-11-5-4-6-12-23/h9-10,15,17H,4-8,11-14,16H2,1-3H3

Standard InChI Key:  UXBKVSUNSKZCBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551655

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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: 327.52

Molecular Weight (Monoisotopic): 327.2674

AlogP: 4.28

#Rotatable Bonds: 7

Polar Surface Area: 11.41

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.97

CX LogP: 4.20

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.56

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