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name Structure Reference Source Properties Activities Metabolism

(1S)-1-methyl-18-oxa-7λ⁶-thia-10-azahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-2(15),3,6(11),13,17(24),19-hexaene-5,7,7,12,16,21-hexone

AlkaPlorer ID: AK069933

Synonym: None

IUPAC Name: (1S)-1-methyl-7,7-dioxo-18-oxa-7lambda6-thia-10-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-2(15),3,6(11),13,17(24),19-hexaene-5,12,16,21-tetrone

Structure

SMILES: C[C@@]12CCC(=O)C3=COC(=C31)C(=O)C1=C2C=C2C(=O)C3=C(NCCS3(=O)=O)C(=O)C2=C1

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InChI: InChI=1S/C22H15NO7S/c1-22-3-2-14(24)12-8-30-20(15(12)22)18(26)11-6-9-10(7-13(11)22)19(27)21-16(17(9)25)23-4-5-31(21,28)29/h6-8,23H,2-5H2,1H3/t22-/m0/s1

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InChIKey: DYJUMFWVRNTZRF-QFIPXVFZSA-N

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Properties Information

Molecule Weight: 437.4290000000002

TPSA？: 127.58999999999996

MolLogP？: 1.7151000000000003

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Apis mellifera Phospholipase A2 (Bee) IC50 105000.0 nM 10.1016/j.bmc.2010.06.066
Chlorocebus sabaeus Vero IC50 45000.0 nM 10.1016/j.bmc.2010.06.066
Homo sapiens Protein farnesyltransferase IC50 9270.0 nM 10.1016/j.bmc.2010.06.066
Plasmodium falciparum Plasmodium falciparum IC50 3890.0 nM 10.1016/j.bmc.2010.06.066
Plasmodium falciparum Plasmodium falciparum IC50 4120.0 nM 10.1016/j.bmc.2010.06.066
None ADMET Ratio IC50 5.0 None 10.1016/j.bmc.2010.06.066
None Unchecked IC50 3750.0 nM 10.1016/j.bmc.2010.06.066

Metabolism Information