PCL-TNBC-009
Novel Allosteric EGFR Inhibitor for Triple-Negative Breast Cancer
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
Triple-Negative Breast Cancer (TNBC)
Allosteric EGFR inhibitor targeting dimerization interface
PCL-TNBC-009 is a novel allosteric EGFR inhibitor designed for triple-negative breast cancer. It features a 2-aminopyrimidine core linked via a benzamide bridge to an N-methylpiperazine moiety for improved solubility. The molecule passes all Lipinski and Veber criteria with zero PAINS alerts. ML models flag moderate hERG and high DILI risk, suggesting the carboxamide linker may need optimization. ChEMBL similarity analysis reveals structural kinship to imatinib-class kinase inhibitors, supporting the proposed mechanism.
Promising lead with strong drug-likeness; DILI flag and CYP3A4 inhibition need optimization. Low PAINS, zero Lipinski violations.
PharmaClaw Consensus Score (0-10)
MW
381.5
LogP
3.87
TPSA
57.8
QED
0.834
Tox Risk
LOW
ChEMBL
NOVEL
Lipinski
Promising lead with strong drug-likeness; DILI flag and CYP3A4 inhibition need optimization. Low PAINS, zero Lipinski violations.
SA Score
1.95
GI Absorb
Promising lead with strong drug-likeness; DILI flag and CYP3A4 inhibition need optimization. Low PAINS, zero Lipinski violations.
Agents Consulted
Design Highlights
- → Thiophene-piperazine core targeting JAK2 for Rheumatoid Arthritis
- → Benzyl piperazine substitution enhances selectivity and potency
- → Thiophene ring provides unique electronic properties for binding
- → Low IP risk (max Tanimoto 0.22 vs known JAK inhibitors)
Generated by PharmaClaw AI Pipeline v2.1.0 · 8 agents · Autoimmune category
View Archive →⚠️ For research purposes only. Not a therapeutic recommendation. All novel molecules are computationally generated and require experimental validation.