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GE2270 A

AlkaPlorer ID: AK019592

Synonym: None

IUPAC Name: (2S)-1-[(4S)-2-[2-[(18S,25S)-35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

Structure

SMILES: CN=C(O)C[C@@H]1N=C(O)C2=CSC(=N2)C2=CC=C(C3=NC(C4=N[C@H](C(=O)N5CCC[C@H]5C(=N)O)CO4)=CS3)N=C2C2=CSC(=N2)C2=CSC(=N2)C(C(O)C2=CC=CC=C2)N=C(O)CN=C(O)C2=C(COC)SC(=N2)[C@H](C(C)C)N=C(O)C2=C(C)SC1=N2

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InChI: InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/t29-,30-,35-,39-,43?,44?/m0/s1

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InChIKey: JMDULECOHIXMNX-QWZLPWOZSA-N

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Properties Information

Molecule Weight: 1290.5529999999997

TPSA？: 368.62

MolLogP？: 10.38869

Number of H-Donors: 8

Number of H-Acceptors: 24

RingCount: 11

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Enterococcus faecalis Enterococcus faecalis MIC 0.015 ug.mL-1 10.1016/s0960-894x(03)00811-4
Enterococcus faecium Enterococcus faecium MIC 0.015 ug.mL-1 10.1016/s0960-894x(03)00811-4
Escherichia coli Escherichia coli MIC 16.0 ug.mL-1 10.1016/s0960-894x(03)00811-4
Haemophilus influenzae Haemophilus influenzae MIC 16.0 ug.mL-1 10.1016/s0960-894x(03)00811-4
Staphylococcus aureus Staphylococcus aureus MIC 0.03 ug.mL-1 10.1016/s0960-894x(03)00811-4
Staphylococcus epidermidis Staphylococcus epidermidis MIC 0.03 ug.mL-1 10.1016/s0960-894x(03)00811-4
Streptococcus pneumoniae Streptococcus pneumoniae MIC 0.06 ug.mL-1 10.1016/s0960-894x(03)00811-4
Streptococcus pyogenes Streptococcus pyogenes MIC 0.125 ug.mL-1 10.1016/s0960-894x(03)00811-4
None No relevant target Solubility 0.1 ug.mL-1 10.1016/s0960-894x(03)00811-4
None Unchecked IC50 5.0 nM 10.1016/s0960-894x(03)00811-4

Metabolism Information