Dehydrated antipain
AlkaPlorer ID: AK105024
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-1-[[(2S)-1-[(1-carbamimidoyl-3,4-dihydro-2H-pyridin-5-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-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)=NC1=CN(C(=N)N)CCC1
InChI: InChI=1S/C27H42N10O5/c1-16(2)21(23(39)33-18-10-7-13-37(15-18)26(30)31)36-22(38)19(11-6-12-32-25(28)29)34-27(42)35-20(24(40)41)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,19-21H,6-7,10-14H2,1-2H3,(H3,30,31)(H,33,39)(H,36,38)(H,40,41)(H4,28,29,32)(H2,34,35,42)/t19-,20-,21-/m0/s1
InChIKey: OEFDXGHEALUNEP-ACRUOGEOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 586.6979999999999
TPSA？: 262.11
MolLogP？: 1.5860400000000043
Number of H-Donors: 10
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cathepsin K | Ki | 393.0 | nM | 10.1021/acs.jnatprod.6b00215 |