Antipain
AlkaPlorer ID: AK017886
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Structure
SMILES: CC(C)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)N[C@@H](CC1=CC=CC=C1)C(=O)O)C(O)=N[C@H](C=O)CCCNC(=N)N
InChI: InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1
InChIKey: SDNYTAYICBFYFH-TUFLPTIASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces mobaraensis | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 604.7129999999999
TPSA？: 287.9699999999999
MolLogP？: 0.5861400000000063
Number of H-Donors: 11
Number of H-Acceptors: 7
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Carica papaya | Papain | Delta Tm | 0.9 | degrees C | 10.1021/acs.jnatprod.0c00201 |
| Carica papaya | Papain | IC50 | 3.4 | nM | 10.1021/acs.jnatprod.0c00201 |
| Carica papaya | Papain | Ki | 0.16 | mg/ml | 10.1016/j.bmc.2011.09.058 |
| None | Unchecked | Delta Tm | 1.7 | degrees C | 10.1021/acs.jnatprod.0c00201 |
| None | Unchecked | IC50 | 30000.0 | nM | 10.1021/acs.jnatprod.0c00201 |