Submission Details
Molecule(s):
NC1=NC2NC=CC2C=C1NC(=O)Oc1cncc(Cl)c1
NC1=NC2CNCCC2C=C1NC(=O)Oc1cncc(Cl)c1
CN(C(=O)Oc1cncc(Cl)c1)C1=CC2NCC3CC(C)(C)OC3C2N=C1N
Nc1cnc2c(c1C(=O)NC(=O)Oc1cncc(Cl)c1)C=CNC2
Nc1cnc2cncc(Cl)c2c1C(=O)NC(=O)Oc1cncc(Cl)c1
CN(C(=O)Oc1cncc(Cl)c1)C(=O)c1c(N)cnc2cncc(Cl)c12
CC(=O)Nc1nc2c(N)ncc(Cl)c2c2c1NC(C(C)=O)N(c1cncc(Cl)c1)C2=O
Nc1nc2cnc(Cl)c(F)c2c2c1C(=O)N(c1cncc(Cl)c1)CC2
CC(=O)Nc1nc2cnc(F)c(Cl)c2c2c1C(N)C(C(C)=O)N(c1cncc(Cl)c1)C2=O
CC(=O)C1C(N)c2cnc3cnccc3c2C(=O)N1c1cncc(Cl)c1
Design Rationale:
Designing these structures are a part of my final year project in Medicinal Chemistry at the University of Leeds. ALP-POS-c59291d4-5 was used as inspiration. All compounds were testes against 7cbt in a 1-click docking to ensure they has good binding. They all show good binding affinity with the docking scores being between -7.5 to -9.1. Alterations were done after each structure to improve binding scores. They were then checked using a software called SwissADME to ensure they followed appropriate rules (i.e. Lipinski's rule).
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