compound 37 [PMID: 24418773]   Click here for help

GtoPdb Ligand ID: 8612

Compound class: Synthetic organic
Comment: Compound 37 is a small molecule inhibitor of activated protein C [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 10
Hydrogen bond donors 7
Rotatable bonds 15
Topological polar surface area 183.42
Molecular weight 522.3
XLogP 1.19
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES OC(=O)CNC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=N)N)Cc1ccc(cc1)N)CC1CCCCC1
Isomeric SMILES OC(=O)CN[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)Cc1ccc(cc1)N)CC1CCCCC1
InChI InChI=1S/C28H38N6O4/c29-22-12-8-19(9-13-22)15-24(27(37)33-16-20-6-10-21(11-7-20)26(30)31)34-28(38)23(32-17-25(35)36)14-18-4-2-1-3-5-18/h6-13,18,23-24,32H,1-5,14-17,29H2,(H3,30,31)(H,33,37)(H,34,38)(H,35,36)/t23-,24+/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[(2R)-1-[[(2S)-3-(4-aminophenyl)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL3115901
GtoPdb PubChem SID 252166813
PubChem CID 76328755
Search Google for chemical match using the InChIKey CHAFCBBAYJKFNL-RPWUZVMVSA-N
Search Google for chemicals with the same backbone CHAFCBBAYJKFNL
UniChem Compound Search for chemical match using the InChIKey CHAFCBBAYJKFNL-RPWUZVMVSA-N
UniChem Connectivity Search for chemical match using the InChIKey CHAFCBBAYJKFNL-RPWUZVMVSA-N