AT2433-A1
AlkaPlorer ID: AK060542
Synonym: None
IUPAC Name: 5-chloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2S,4S,5S)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
Structure
SMILES: CN[C@H]1CO[C@@H](OC[C@H]2O[C@@H](N3C4=C(Cl)C=CC=C4C4=C3C3=C(C5=C4C(=O)N(C)C5=O)C4=CC=CC=C4N3)[C@H](O)[C@@H](O)[C@@H]2OC)C[C@@H]1O
InChI: InChI=1S/C34H35ClN4O9/c1-36-18-12-46-21(11-19(18)40)47-13-20-31(45-3)29(41)30(42)34(48-20)39-27-15(8-6-9-16(27)35)23-25-24(32(43)38(2)33(25)44)22-14-7-4-5-10-17(14)37-26(22)28(23)39/h4-10,18-21,29-31,34,36-37,40-42H,11-13H2,1-3H3/t18-,19-,20+,21-,29+,30+,31+,34+/m0/s1
InChIKey: CGQSZYLXZOKJEJ-VYCQBBBDSA-N
Reference
PubChem CID: 128141
CAS: 102644-20-2
LOTUS: LTS0269911
NPASS: NPC472845
{NPAtlas: NPA011993
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Actinomadura | Thermomonosporaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
| Actinomadura melliaura | Actinomadura | Thermomonosporaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 679.1260000000004
TPSA？: 167.73999999999998
MolLogP？: 2.6543000000000005
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | GI | nan | None | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | A549 | Activity | 10.5 | % | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | A549 | IC50 | 76.4 | nM | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | PC-3 | Activity | 27.0 | % | 10.1021/acs.jnatprod.5b00429 |
| Homo sapiens | PC-3 | IC50 | 106.2 | nM | 10.1021/acs.jnatprod.5b00429 |
| Micrococcus luteus | Micrococcus luteus | MIC | 60000.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | MIC | 60000.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | MIC | 7500.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| Salmonella enterica | Salmonella enterica | GI | nan | None | 10.1021/acs.jnatprod.5b00429 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 60000.0 | nM | 10.1021/acs.jnatprod.5b00429 |
| None | NON-PROTEIN TARGET | Activity | 20.8 | % | 10.1021/acs.jnatprod.5b00429 |
| None | NON-PROTEIN TARGET | IC50 | 56.8 | nM | 10.1021/acs.jnatprod.5b00429 |