ID: ALA5200972

Max Phase: Preclinical

Molecular Formula: C24H22F2N2O3

Molecular Weight: 424.45

Representations

Canonical SMILES:  CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)F)C2=O)cc1

Standard InChI:  InChI=1S/C24H22F2N2O3/c1-24(2,30)15-7-9-16(10-8-15)28-13-19-17(23(28)29)11-12-27-22(19)18-5-3-4-6-20(18)31-14-21(25)26/h3-12,21,30H,13-14H2,1-2H3

Standard InChI Key:  WXGMKOFTPHNYIH-UHFFFAOYSA-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: 424.45

Molecular Weight (Monoisotopic): 424.1598

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 62.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.79

CX Basic pKa: 0.73

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -0.51

References

1. Wang J, Reynolds M, Ibáñez I, Sasaki Y, Tanaka Y, Kikuchi F, Ohashi T, Sato S, Miyabayashi M, Fujii T, Tanaka Y..  (2022)  Photoredox-based late-stage functionalization in SAR study for in vivo potent glucosylceramide synthase inhibitor.,  77  [PMID:36341811] [10.1016/j.bmcl.2022.129039]

Source

Source(1):

• Scientific Literature