ID: ALA5082611

Max Phase: Preclinical

Molecular Formula: C31H35F2N5O3

Molecular Weight: 563.65

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C31H35F2N5O3/c32-24-10-6-9-23(28(24)33)25-17-27(39)37(21-35-25)20-31(41)13-15-36(19-30(31)11-4-5-12-30)29(40)38-16-14-34-18-26(38)22-7-2-1-3-8-22/h1-3,6-10,17,21,26,34,41H,4-5,11-16,18-20H2/t26-,31+/m0/s1

Standard InChI Key:  DIAILOIBGRQFGA-SUYBVONHSA-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: 563.65

Molecular Weight (Monoisotopic): 563.2708

AlogP: 3.95

#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: 7.48

CX LogP: 2.50

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.50

Np Likeness Score: -0.52

References

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

Source

Source(1):

• Patent Bioactivity Data