ID: ALA5077626

Max Phase: Preclinical

Molecular Formula: C31H34F3N5O3

Molecular Weight: 581.64

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C31H34F3N5O3/c32-21-7-8-25(34)23(15-21)27-17-35-12-14-39(27)29(41)37-13-11-31(42,30(18-37)9-3-4-10-30)19-38-20-36-26(16-28(38)40)22-5-1-2-6-24(22)33/h1-2,5-8,15-16,20,27,35,42H,3-4,9-14,17-19H2/t27-,31+/m0/s1

Standard InChI Key:  FKMHIZQRFTZAME-JTSJOTPCSA-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: 581.64

Molecular Weight (Monoisotopic): 581.2614

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 90.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 7.14

CX LogP: 2.64

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.48

Np Likeness Score: -0.66

References

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

Source

Source(1):

• Patent Bioactivity Data