ID: ALA4169696

Max Phase: Preclinical

Molecular Formula: C22H26ClFN6OS

Molecular Weight: 440.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1.Cl

Standard InChI:  InChI=1S/C22H25FN6OS.ClH/c1-12-9-26-19-18(24)20(31-22(19)27-12)21(30)25-7-6-13-2-5-17(16(23)8-13)29-10-14-3-4-15(11-29)28-14;/h2,5,8-9,14-15,28H,3-4,6-7,10-11,24H2,1H3,(H,25,30);1H

Standard InChI Key:  VIDUJJYBCYJRRE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.55

Molecular Weight (Monoisotopic): 440.1795

AlogP: 2.63

#Rotatable Bonds: 5

Polar Surface Area: 96.17

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.80

CX LogP: 2.58

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.41

References

1. Kargbo RB..  (2017)  Ubiquitin-Specific Inhibitors for the Treatment of Cancers, Autoimmune, and Infectious Diseases.,  8  (12): [PMID:29259735] [10.1021/acsmedchemlett.7b00449]

2.  (2017)  Thienopyrazine carboxamides as ubiquitin-specific protease inhibitors, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data