🧎 Molecule of the Week · April 8, 2026
PCL-AI-003 2D Structure

PCL-AI-003

Novel Thiazole-Pyrimidine JAK Inhibitor Variant

CC1=NC(=CS1)NC2=NC=C(C=C2)C(=O)NC3CCCCC3

ðŸĶī

Rheumatoid Arthritis

JAK inhibitor with novel thiazole-pyrimidine scaffold

Thiazole-pyrimidine core for kinase binding. Cyclohexyl amide for hydrophobic interactions. Low IP risk (max Tanimoto 0.1806). Novel scaffold avoiding existing JAKi like tofacitinib.

6.5

GOOD — Viable with Modifications

PharmaClaw Consensus Score (0-10)

MW

316.14

LogP

3.65

TPSA

66.9

QED

0.903

Tox Risk

LOW

IP Risk

LOW

Lipinski

✅ PASS

SA Score

2.34

GI Absorb

HIGH

Agents Consulted

Chemistry Cheminformatics Pharmacology Toxicology Synthesis Catalyst Literature IP Expansion

Next-Gen Modifications

  • → Cl → CF₃ for similar lipophilicity, novel IP
  • → Phenyl → pyridyl for improved solubility
  • → tBu → cyclopropyl to reduce LogP
  • → N-methyl → N-cyclopropyl to reduce CYP3A4 inhibition

Generated by PharmaClaw AI Pipeline v2.0.0 · 8 agents · LangGraph orchestration

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⚠ïļ For research purposes only. Not a therapeutic recommendation. All novel molecules are computationally generated and require experimental validation.