Argifin
AlkaPlorer ID: AK005997
Synonym: 'Argifin', 'FTD 0668'
IUPAC Name: (2R,5S,8S,11S,15S)-5-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid
Structure
SMILES: CN=C(O)NC(=N)NCCC[C@@H]1N=C(O)[C@@H](C)N=C(O)C[C@@H](C(=O)O)N=C(O)C[C@@H](C(=O)O)N=C(O)[C@H](CC2=CC=CC=C2)N(C)C1=O
InChI: InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Reference
PubChem CID: 449124
CAS: 243975-37-3
LOTUS: LTS0210728
SuperNatural Ⅲ: SN0370272-02
NPASS: NPC244219
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Serratia marcescens | Serratia | Yersiniaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 675.7000000000002
TPSA？: 305.77
MolLogP？: 0.7773700000000088
Number of H-Donors: 10
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus fumigatus | Chitinase | Ki | 17.0 | nM | 10.1016/j.bmcl.2005.07.068 |
| Aspergillus fumigatus | Chitinase | Km | 10400.0 | nM | 10.1016/j.bmcl.2005.07.068 |
| Homo sapiens | Acidic mammalian chitinase | IC50 | 4500.0 | nM | 10.1016/j.bmc.2009.07.045 |
| Serratia marcescens | Chitinase A | IC50 | 25.0 | nM | 10.1016/j.bmc.2009.02.047 |
| Serratia marcescens | Chitinase B | IC50 | 100.0 | nM | 10.1016/j.bmc.2008.02.017 |
| Serratia marcescens | Chitinase B | IC50 | 6400.0 | nM | 10.1016/j.bmc.2009.02.047 |
| Serratia marcescens | Chitinase B | IC50 | 6400.0 | nM | 10.1016/j.bmc.2010.06.093 |
| Serratia marcescens | Chitinase B | IC50 | 6400.0 | nM | 10.1016/j.bmcl.2009.04.013 |
| Serratia marcescens | Chitinase B | IC50 | 6400.0 | nM | 10.1021/acs.jmedchem.5b00175 |
| Serratia marcescens | Chitinase B | Kd | 33000.0 | nM | 10.1016/j.bmc.2010.06.093 |
| Serratia marcescens | Chitinase C1 | IC50 | 30000.0 | nM | 10.1016/j.bmc.2009.02.047 |
| None | ADMET | Vmax | 2.7 | nM/s | 10.1016/j.bmcl.2005.07.068 |
| None | Unchecked | Ki | 33000.0 | nM | 10.1016/j.bmc.2008.02.017 |