ID: ALA5180147

Max Phase: Preclinical

Molecular Formula: C18H17FN2O3

Molecular Weight: 328.34

Representations

Canonical SMILES:  O=C1[C@@H]2Cc3c(ccc(O)c3O)CN2CN1Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C18H17FN2O3/c19-13-4-1-11(2-5-13)8-21-10-20-9-12-3-6-16(22)17(23)14(12)7-15(20)18(21)24/h1-6,15,22-23H,7-10H2/t15-/m0/s1

Standard InChI Key:  DIKUFJHORKLHKE-HNNXBMFYSA-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: 328.34

Molecular Weight (Monoisotopic): 328.1223

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 64.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.12

CX Basic pKa: 2.98

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.19

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