compound 3 [PMID: 8410973]   Click here for help

GtoPdb Ligand ID: 8634

Compound class: Synthetic organic
Comment: Compound 3 is reported to inhibit human pepsin, in addition to gastricsin and cathepsins D and E [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 14
Hydrogen bond donors 4
Rotatable bonds 22
Topological polar surface area 183.86
Molecular weight 754.35
XLogP 2.74
No. Lipinski's rules broken 2
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Canonical SMILES C=CCC(C(=O)NC(C(=O)C(C(=O)NCCN1CCOCC1)(F)F)CC1CCCCC1)NC(=O)C(NS(=O)(=O)N1CCOCC1)Cc1ccccc1
Isomeric SMILES C=CC[C@@H](C(=O)N[C@H](C(=O)C(C(=O)NCCN1CCOCC1)(F)F)CC1CCCCC1)NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1
InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 50008139
ChEMBL Ligand CHEMBL287423
GtoPdb PubChem SID 252166834
PubChem CID 10078814
Search Google for chemical match using the InChIKey MQDDTALXSBQTQP-DTXPUJKBSA-N
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UniChem Compound Search for chemical match using the InChIKey MQDDTALXSBQTQP-DTXPUJKBSA-N
UniChem Connectivity Search for chemical match using the InChIKey MQDDTALXSBQTQP-DTXPUJKBSA-N