N-{2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1,4-dihydroquinolin-6-yl)-1H-imidazol-5-yl]ethyl}-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
AlkaPlorer ID: AK041814
Synonym: None
IUPAC Name: (5R,6S)-N-[2-[2-amino-4-(3,5,8-trihydroxy-4-oxo-1H-quinolin-6-yl)-1H-imidazol-5-yl]ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCC1=C(C3=CC(O)=C4NC=C(O)C(=O)C4=C3O)N=C(N)N1)=NO2
InChI: InChI=1S/C24H22Br2N6O8/c1-39-20-9(25)5-24(21(37)15(20)26)6-11(32-40-24)22(38)28-3-2-10-16(31-23(27)30-10)8-4-12(33)17-14(18(8)35)19(36)13(34)7-29-17/h4-5,7,21,33-35,37H,2-3,6H2,1H3,(H,28,38)(H,29,36)(H3,27,30,31)/t21-,24+/m1/s1
InChIKey: ZFABPBNMLSLYSF-QPPBQGQZSA-N
Reference
PubChem CID: 9831355
Source
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Properties Information
Molecule Weight: 682.2820000000002
TPSA？: 228.4
MolLogP？: 1.6971999999999996
Number of H-Donors: 8
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycothiol S-conjugate amidase | IC50 | 2000.0 | nM | 10.1016/s0960-894x(02)00385-2 |