ID: ALA5198393

Max Phase: Preclinical

Molecular Formula: C25H22F4N2O3

Molecular Weight: 474.45

Representations

Canonical SMILES:  CC(C)(O)c1ccc(N2Cc3c(cc(C(F)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1

Standard InChI:  InChI=1S/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3

Standard InChI Key:  HUVZVKMDHMFFJO-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: 474.45

Molecular Weight (Monoisotopic): 474.1567

AlogP: 5.72

#Rotatable Bonds: 7

Polar Surface Area: 62.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.66

CX Basic pKa:

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.67

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