ID: ALA3787338

Max Phase: Preclinical

Molecular Formula: C33H34N2O2

Molecular Weight: 490.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNCCc2cn(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)cc1OC

Standard InChI:  InChI=1S/C33H34N2O2/c1-36-32-17-14-25(22-33(32)37-2)18-20-34-21-19-29-24-35(31-11-7-6-10-30(29)31)23-26-12-15-28(16-13-26)27-8-4-3-5-9-27/h3-17,22,24,34H,18-21,23H2,1-2H3

Standard InChI Key:  VZKIPXSBBKVHLW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 490.65

Molecular Weight (Monoisotopic): 490.2620

AlogP: 6.75

#Rotatable Bonds: 11

Polar Surface Area: 35.42

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.37

CX LogP: 7.21

CX LogD: 4.42

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -0.63

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