ID: ALA5078167

Max Phase: Preclinical

Molecular Formula: C32H36F2N4O3

Molecular Weight: 562.66

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2ccc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1

Standard InChI:  InChI=1S/C32H36F2N4O3/c33-25-7-5-6-24(18-25)28-20-35-14-17-38(28)30(40)37-16-13-32(41,31(21-37)11-3-4-12-31)22-36-15-10-23(19-29(36)39)26-8-1-2-9-27(26)34/h1-2,5-10,15,18-19,28,35,41H,3-4,11-14,16-17,20-22H2/t28-,32+/m0/s1

Standard InChI Key:  JKDQXRUTZLPJMC-GMCHKSTQSA-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: 562.66

Molecular Weight (Monoisotopic): 562.2755

AlogP: 4.56

#Rotatable Bonds: 4

Polar Surface Area: 77.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 7.38

CX LogP: 3.29

CX LogD: 3.00

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.49

Np Likeness Score: -0.48

References

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

Source

Source(1):

• Patent Bioactivity Data