ID: ALA5205458

Max Phase: Preclinical

Molecular Formula: C24H25NO2

Molecular Weight: 359.47

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1

Standard InChI:  InChI=1S/C24H25NO2/c1-27-24(26)23(17-20-11-5-2-6-12-20)25(18-21-13-7-3-8-14-21)19-22-15-9-4-10-16-22/h2-16,23H,17-19H2,1H3/t23-/m0/s1

Standard InChI Key:  WPCLKDGMKGQLPX-QHCPKHFHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 359.47

Molecular Weight (Monoisotopic): 359.1885

AlogP: 4.47

#Rotatable Bonds: 8

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.80

CX LogP: 5.49

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.26

References

1. Di Sarno V, Giovannelli P, Medina-Peris A, Ciaglia T, Di Donato M, Musella S, Lauro G, Vestuto V, Smaldone G, Di Matteo F, Bifulco G, Castoria G, Migliaccio A, Fernandez-Carvajal A, Campiglia P, Gomez-Monterrey I, Ostacolo C, Bertamino A..  (2022)  New TRPM8 blockers exert anticancer activity over castration-resistant prostate cancer models.,  238  [PMID:35598411] [10.1016/j.ejmech.2022.114435]

Source

Source(1):

• Scientific Literature