inhibitor 1 [Colombo et al., 2012]   Click here for help

GtoPdb Ligand ID: 8624

Compound class: Synthetic organic
Comment: Inhibitor 1 is a peptidomimetic inhibitor of matriptase enzymes, based on the P4−P1 (Arg-Gln-Ala-Arg) portion of the activation peptide of matriptase [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 17
Hydrogen bond donors 9
Rotatable bonds 22
Topological polar surface area 343.41
Molecular weight 646.31
XLogP -2.82
No. Lipinski's rules broken 3
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Canonical SMILES NC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)c1nc2c(s1)cccc2)CCCN=C(N)N)C)NC(=O)C(CCCN=C(N)N)N
Isomeric SMILES NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)CCCN=C(N)N)C)NC(=O)[C@H](CCCN=C(N)N)N
InChI InChI=1S/C27H42N12O5S/c1-14(36-24(44)18(10-11-20(29)40)38-23(43)15(28)6-4-12-34-26(30)31)22(42)37-17(8-5-13-35-27(32)33)21(41)25-39-16-7-2-3-9-19(16)45-25/h2-3,7,9,14-15,17-18H,4-6,8,10-13,28H2,1H3,(H2,29,40)(H,36,44)(H,37,42)(H,38,43)(H4,30,31,34)(H4,32,33,35)/t14-,15-,17-,18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL2086421
GtoPdb PubChem SID 252166825
PubChem CID 70689167
Search Google for chemical match using the InChIKey JRNGHBUUFQDBPT-LAQRGFTBSA-N
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UniChem Compound Search for chemical match using the InChIKey JRNGHBUUFQDBPT-LAQRGFTBSA-N
UniChem Connectivity Search for chemical match using the InChIKey JRNGHBUUFQDBPT-LAQRGFTBSA-N