ID: ALA4160957

Max Phase: Preclinical

Molecular Formula: C23H27FN6OS

Molecular Weight: 454.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1

Standard InChI:  InChI=1S/C23H27FN6OS/c1-12(8-27-22(31)21-19(25)20-23(32-21)28-13(2)9-26-20)14-3-6-18(17(24)7-14)30-10-15-4-5-16(11-30)29-15/h3,6-7,9,12,15-16,29H,4-5,8,10-11,25H2,1-2H3,(H,27,31)/t12-,15?,16?/m0/s1

Standard InChI Key:  HGSLLSJZVGUOGE-JQRITLKVSA-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: 454.58

Molecular Weight (Monoisotopic): 454.1951

AlogP: 3.20

#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: 2.94

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -1.42

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