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Malyngamide A

AlkaPlorer ID: AK026991

Synonym: None

IUPAC Name: (E,7S)-N-[(E,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

Structure

SMILES: CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)C/C(=C\C(=O)N1CC(OC)=CC1=O)OC)OC

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InChI: InChI=1S/C29H45ClN2O6/c1-6-7-8-9-11-14-24(36-3)15-12-10-13-16-27(33)31(2)21-23(20-30)17-25(37-4)18-28(34)32-22-26(38-5)19-29(32)35/h10,12,18-20,24H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20+,25-18+/t24-/m0/s1

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InChIKey: MCGPGUSLTPAGCR-RPPVKKOJSA-N

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Properties Information

Molecule Weight: 553.1400000000002

TPSA？: 85.38000000000002

MolLogP？: 5.489000000000006

Number of H-Donors: 0

Number of H-Acceptors: 6

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 GI50 40000.0 nM 10.1016/j.ejmech.2020.112473
Homo sapiens Ataxin-2 Potency 22387.2 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 1299.0 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 1987.2 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 2058.8 nM None
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 12538.5 nM None
Homo sapiens Beta-2 adrenergic receptor Potency 3264.3 nM None
Homo sapiens Cellular tumor antigen p53 Potency 5804.8 nM None
Homo sapiens Cellular tumor antigen p53 Potency 31622.8 nM None
Homo sapiens Chromobox protein homolog 1 Potency 79432.8 nM None
Homo sapiens DNA dC->dU-editing enzyme APOBEC-3F Potency 17782.8 nM None
Homo sapiens DNA polymerase eta Potency 44668.4 nM None
Homo sapiens DNA polymerase iota Potency 17782.8 nM None
Homo sapiens Geminin Potency 11582.1 nM None
Homo sapiens Geminin Potency 18356.4 nM None
Homo sapiens Glycoprotein hormones alpha chain Potency 501.2 nM None
Homo sapiens HepG2 Potency 35481.3 nM None
Homo sapiens HT-29 GI50 40000.0 nM 10.1016/j.ejmech.2020.112473
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Potency 5804.8 nM None
Homo sapiens MDA-MB-231 GI50 40000.0 nM 10.1016/j.ejmech.2020.112473
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 707.9 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 730.8 nM None
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 7307.8 nM None
Homo sapiens Nuclear factor erythroid 2-related factor 2 Potency 3264.3 nM None
Homo sapiens Nuclear receptor subfamily 0 group B member 1 IC50 277.93 nM None
Homo sapiens Parathyroid hormone receptor Potency 28183.8 nM None
Homo sapiens Rap guanine nucleotide exchange factor 3 Potency 89125.1 nM None
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 25118.9 nM None
Homo sapiens Serine-protein kinase ATM Potency 39810.7 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 1835.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2310.9 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 nM None
Mycobacterium tuberculosis Mycobacterium tuberculosis Inhibition 10.0 % 10.1016/j.ejmech.2020.112473
Mycobacterium tuberculosis Mycobacterium tuberculosis Inhibition 18.0 % 10.1016/j.ejmech.2017.06.005
None No relevant target IC50 67539.0 nM None
None Unchecked AC50 4120.0 nM None
None Unchecked AC50 5375.0 nM None
None Unchecked EC50 1110.0 nM None
None Unchecked Potency 651.3 nM None
None Unchecked Potency 996.0 nM None
None Unchecked Potency 2310.9 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 9200.0 nM None
None Unchecked Potency 10000.0 nM None
None Unchecked Potency 14125.4 nM None
None Unchecked Potency 23109.3 nM None
None Unchecked Potency 29092.9 nM None
None Unchecked Potency 39810.7 nM None

Metabolism Information