ID: ALA4162425

Max Phase: Preclinical

Molecular Formula: C20H23ClN6OS

Molecular Weight: 430.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1

Standard InChI:  InChI=1S/C20H23ClN6OS/c1-12-11-25-17-16(22)18(29-20(17)26-12)19(28)24-5-4-13-2-3-15(14(21)10-13)27-8-6-23-7-9-27/h2-3,10-11,23H,4-9,22H2,1H3,(H,24,28)

Standard InChI Key:  RKBMPPDXAAJYSF-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: 430.97

Molecular Weight (Monoisotopic): 430.1343

AlogP: 2.62

#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: 8.83

CX LogP: 2.52

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.65

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