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131727-01-0

AlkaPlorer ID: AK018592

Synonym: 'Diazonamide A', ''

IUPAC Name: (2S)-N-[(10S,13S,20S,21R)-3,35-dichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide

Structure

SMILES: CC(C)[C@H](O)C(=O)N[C@H]1CC2=CC=C3O[C@H]4NC5=C6C=CC=C5[C@]4(C3=C2)C2=C(N=C(O2)[C@H](C(C)C)NC1=O)C1=NC(Cl)=C(O1)C1=C(Cl)NC2=CC=CC6=C12

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InChI: InChI=1S/C40H34Cl2N6O6/c1-15(2)27-37-46-29-32(54-37)40-20-9-5-8-19(18-7-6-10-22-25(18)26(33(41)43-22)31-34(42)48-38(29)53-31)28(20)47-39(40)52-24-12-11-17(13-21(24)40)14-23(35(50)45-27)44-36(51)30(49)16(3)4/h5-13,15-16,23,27,30,39,43,47,49H,14H2,1-4H3,(H,44,51)(H,45,50)/t23-,27-,30-,39+,40-/m0/s1

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InChIKey: YKBUODYYSZSEIY-UDLVDJHXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 765.6539999999999

TPSA？: 167.54

MolLogP？: 7.114600000000006

Number of H-Donors: 5

Number of H-Acceptors: 9

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 1A9 IC50 5.0 nM 10.1021/jm050524f
Homo sapiens 1A9/ptx-10 IC50 5.0 nM 10.1021/jm050524f
Homo sapiens A2780 IC50 5.0 nM 10.1021/jm050524f
Homo sapiens A549 IC50 5.0 nM 10.1021/jm050524f
Homo sapiens HCT-116 IC50 0.015 ug.mL-1 10.1021/np50078a001
Homo sapiens HeLa Activity 6.9 % 10.1073/pnas.0610832104
Homo sapiens HeLa Activity 85.69 % 10.1073/pnas.0610832104
Homo sapiens HeLa Activity nan None 10.1073/pnas.0610832104
Homo sapiens MCF7 IC50 5.0 nM 10.1021/jm050524f
Homo sapiens PC-3 IC50 5.0 nM 10.1021/jm050524f
Homo sapiens U2OS Activity nan None 10.1073/pnas.0610832104
Mus musculus B16 IC50 0.015 ug.mL-1 10.1021/np50078a001
Mus musculus Ornithine aminotransferase, mitochondrial Activity nan None 10.1073/pnas.0610832104

Metabolism Information