ID: ALA4785914

Max Phase: Preclinical

Molecular Formula: C20H22F6N4O4S

Molecular Weight: 528.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)COC(F)(F)F)CC3)nc12

Standard InChI:  InChI=1S/C20H22F6N4O4S/c1-10(8-33-20(24,25)26)28-18(32)34-11-3-5-30(6-4-11)14-7-13(19(21,22)23)16-15(29-14)12(9-35-16)17(31)27-2/h7,9-11H,3-6,8H2,1-2H3,(H,27,31)(H,28,32)/t10-/m0/s1

Standard InChI Key:  UQQUABVWYAPTIQ-JTQLQIEISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 528.48

Molecular Weight (Monoisotopic): 528.1266

AlogP: 4.29

#Rotatable Bonds: 6

Polar Surface Area: 92.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.61

CX Basic pKa: 3.02

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.21

References

1. Thurairatnam S,Lim S,Barker RH,Choi-Sledeski YM,Hirth BH,Jiang J,Macor JE,Makino E,Maniar S,Musick K,Pribish JR,Munson M.  (2020)  Brain Penetrable Inhibitors of Ceramide Galactosyltransferase for the Treatment of Lysosomal Storage Disorders.,  11  (10): [PMID:33062186] [10.1021/acsmedchemlett.0c00120]

Source

Source(1):

• Scientific Literature