Chymostatin
AlkaPlorer ID: AK024249
Synonym: 'Chymostatin'
IUPAC Name: (2S)-2-[[(1S)-1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
Structure
SMILES: CC(C)C[C@H](N=C(O)[C@@H](NC(O)=N[C@@H](CC1=CC=CC=C1)C(=O)O)C1CCNC(=N)N1)C(O)=N[C@H](C=O)CC1=CC=CC=C1
InChI: InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1
InChIKey: MRXDGVXSWIXTQL-HYHFHBMOSA-N
Reference
The 1.8 Å structure of the complex between chymostatin and Streptomyces griseus protease A
PubChem CID: 135659061
CAS: 9076-44-2
LOTUS: LTS0102496
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces hygroscopicus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 607.7120000000001
TPSA？: 212.08
MolLogP？: 2.578670000000005
Number of H-Donors: 8
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Chymase | IC50 | 9.36 | nM | 10.1021/acs.jmedchem.8b00885 |
| Homo sapiens | Chymase | IC50 | 43.0 | nM | 10.1016/j.bmcl.2007.03.038 |
| Homo sapiens | Chymase | Ki | 13.1 | nM | 10.1021/jm000496v |
| Homo sapiens | Chymase | Ki | 13.1 | nM | 10.1021/jm000497n |
| Homo sapiens | Chymotrypsin C | Inhibition | 95.0 | % | 10.1016/s0960-894x(00)00523-0 |
| Homo sapiens | Chymotrypsin C | Ki | 9.36 | nM | 10.1021/jm000496v |
| Homo sapiens | Chymotrypsin C | Ki | 9.36 | nM | 10.1021/jm000497n |
| Homo sapiens | Leukocyte elastase | Inhibition | nan | % | 10.1016/s0960-894x(00)00523-0 |
| Homo sapiens | Plasminogen | Inhibition | nan | % | 10.1016/s0960-894x(00)00523-0 |
| None | Unchecked | IC50 | 0.31 | nM | 10.1021/acs.jmedchem.8b00885 |
| None | Unchecked | IC50 | 1.1 | nM | 10.1016/j.bmc.2020.115756 |
| None | Unchecked | IC50 | 5700.0 | nM | 10.1016/j.bmc.2014.08.014 |
| None | Unchecked | Selectivity | 0.715 | None | 10.1021/jm000497n |