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name Structure Reference Source Properties Activities Metabolism

methyl (15E)-12-{17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.0²,¹?.0?,?.0¹³,¹?]nonadeca-2(10),4,6,8-tetraen-6-yl}-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0?,?]octadeca-3(11),4,6,8-tetraene-18-carboxylate

AlkaPlorer ID: AK322648

Synonym: None

IUPAC Name: methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

Structure

SMILES: C/C=C1/CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=C(OC)C=C4C5=C(NC4=C3)[C@@H]3C[C@@H]4C[C@H](CC)[C@@H]3N(CC5)C4)C[C@H]1[C@@H]2C(=O)OC

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InChI: InChI=1S/C41H50N4O3/c1-6-23-14-22-15-32-38-26(12-13-45(20-22)40(23)32)28-19-36(47-4)29(17-34(28)43-38)30-16-27-24(7-2)21-44(3)35(37(27)41(46)48-5)18-31-25-10-8-9-11-33(25)42-39(30)31/h7-11,17,19,22-23,27,30,32,35,37,40,42-43H,6,12-16,18,20-21H2,1-5H3/b24-7-/t22-,23-,27+,30+,32-,35-,37-,40-/m0/s1

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InChIKey: MCJPACZBPWHLOV-RVPUSWGPSA-N

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Properties Information

Molecule Weight: 646.8760000000001

TPSA？: 73.59

MolLogP？: 7.161700000000008

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 6800.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens HCT-116 IC50 1600.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens HT-29 IC50 930.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens KB IC50 800.0 nM 10.1021/acs.jnatprod.5b00117
Homo sapiens KB IC50 980.0 nM 10.1021/acs.jnatprod.5b00117
Homo sapiens KB IC50 1530.0 nM 10.1021/acs.jnatprod.5b00117
Homo sapiens KB/VJ300 IC50 5000.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens KB/VJ300 IC50 7000.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens LNCaP IC50 10000.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens MCF7 IC50 6000.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens MDA-MB-231 IC50 2500.0 nM 10.1021/acs.jnatprod.5b01117
Homo sapiens PC-3 IC50 2800.0 nM 10.1021/acs.jnatprod.5b01117
None Unchecked IC50 5300.0 nM 10.1021/acs.jnatprod.5b01117

Metabolism Information