ID: ALA5094719

Max Phase: Preclinical

Molecular Formula: C19H26F3N3O3

Molecular Weight: 401.43

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccncc2=O)C2(CCCC2)C1

Standard InChI:  InChI=1S/C19H26F3N3O3/c1-14(10-19(20,21)22)16(27)25-8-6-18(28,17(12-25)4-2-3-5-17)13-24-9-7-23-11-15(24)26/h7,9,11,14,28H,2-6,8,10,12-13H2,1H3/t14-,18?/m1/s1

Standard InChI Key:  SIRURBCLDOHPJN-IKJXHCRLSA-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: 401.43

Molecular Weight (Monoisotopic): 401.1926

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 75.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa: 0.59

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.84

Np Likeness Score: -0.28

References

1.  (2020)  Pharmaceutical compounds and their use as inhibitors of ubiquitin specific protease 19 (usp19), 

Source

Source(1):

• Patent Bioactivity Data