2-(1H-Indol-3-yl)-N-[(10-methylanthracen-9-yl)methyl]-ethanamine

ID: ALA3787245

Chembl Id: CHEMBL3787245

PubChem CID: 127031896

Max Phase: Preclinical

Molecular Formula: C26H24N2

Molecular Weight: 364.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c2ccccc2c(CNCCc2c[nH]c3ccccc23)c2ccccc12

Standard InChI:  InChI=1S/C26H24N2/c1-18-20-8-2-4-11-23(20)25(24-12-5-3-9-21(18)24)17-27-15-14-19-16-28-26-13-7-6-10-22(19)26/h2-13,16,27-28H,14-15,17H2,1H3

Standard InChI Key:  KIYVXUYYKPCZNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787245

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.49

Molecular Weight (Monoisotopic): 364.1939

AlogP: 6.12

#Rotatable Bonds: 5

Polar Surface Area: 27.82

Molecular Species: BASE

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.36

CX LogP: 6.14

CX LogD: 3.36

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.29

Np Likeness Score: -0.23

References

1. Bertamino A, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Soldovieri MV, Iraci N, Fernandez Carvajal A, de la Torre-Martinez R, Ferrer-Montiel A, Gonzalez Muniz R, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I..  (2016)  Tryptamine-Based Derivatives as Transient Receptor Potential Melastatin Type 8 (TRPM8) Channel Modulators.,  59  (5): [PMID:26847872] [10.1021/acs.jmedchem.5b01914]

Source

Source(1):

• Scientific Literature