N,N-Dimethyl-1-(5-methyl-1-(prop-2-yn-1-yl)-1H-indol-3-yl)-methanamine

ID: ALA4524776

Chembl Id: CHEMBL4524776

PubChem CID: 155538539

Max Phase: Preclinical

Molecular Formula: C15H18N2

Molecular Weight: 226.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCn1cc(CN(C)C)c2cc(C)ccc21

Standard InChI:  InChI=1S/C15H18N2/c1-5-8-17-11-13(10-16(3)4)14-9-12(2)6-7-15(14)17/h1,6-7,9,11H,8,10H2,2-4H3

Standard InChI Key:  APDDPVJPYYQHKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524776

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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: 226.32

Molecular Weight (Monoisotopic): 226.1470

AlogP: 2.64

#Rotatable Bonds: 3

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 2.98

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -1.68

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