ID: ALA5172362

Max Phase: Preclinical

Molecular Formula: C23H20F2N2O3

Molecular Weight: 410.42

Representations

Canonical SMILES:  O=C(NCc1ccc(F)cc1)[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccc(F)cc2)N1

Standard InChI:  InChI=1S/C23H20F2N2O3/c24-16-5-1-13(2-6-16)12-26-23(30)19-9-15-10-20(28)21(29)11-18(15)22(27-19)14-3-7-17(25)8-4-14/h1-8,10-11,19,22,27-29H,9,12H2,(H,26,30)/t19-,22-/m0/s1

Standard InChI Key:  MMSMAYYGCMYOPA-UGKGYDQZSA-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: 410.42

Molecular Weight (Monoisotopic): 410.1442

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 81.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.18

CX Basic pKa: 6.34

CX LogP: 3.87

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.24

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