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name Structure Reference Source Properties Activities Metabolism

methyl 12'-[17-ethyl-6-methoxy-1-(methoxycarbonyl)-3,13-diazapentacyclo[13.3.1.0²,¹?.0?,?.0¹³,¹?]nonadeca-2(10),4,6,8-tetraen-5-yl]-3,20'-dimethyl-17'-oxa-10',20'-diazaspiro[oxirane-2,15'-pentacyclo[14.3.1.0³,¹¹.0?,?.0¹?,¹?]icosane]-3'(11'),4',6',8'-tetraene-19'-carboxylate

AlkaPlorer ID: AK058842

Synonym: None

IUPAC Name: methyl (1S,3'R,12R,14S,15R,16S,19R)-12-[(1S,15S,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate

Structure

SMILES: CC[C@H]1C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5[C@H]4C[C@H]5[C@]6(C(=O)OC)CO[C@H](N(C)[C@H]6CC6=C4NC4=CC=CC=C64)[C@@]54O[C@@H]4C)[C@](C(=O)OC)(C2)[C@H]13

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InChI: InChI=1S/C44H52N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45-46H,7,14-21H2,1-6H3/t22-,23+,24+,29-,32+,33+,38+,39+,42-,43-,44+/m1/s1

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InChIKey: KSUDRVNXZGXXLA-AJJCPMLLSA-N

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Properties Information

Molecule Weight: 748.9210000000002

TPSA？: 121.65

MolLogP？: 5.426600000000005

Number of H-Donors: 2

Number of H-Acceptors: 9

RingCount: 13

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 3520.0 nM 10.1021/np400130y
Homo sapiens HL-60 IC50 790.0 nM 10.1021/np400130y
Homo sapiens MCF7 IC50 3100.0 nM 10.1021/np400130y
Homo sapiens SW480 IC50 2590.0 nM 10.1021/np400130y
None NON-PROTEIN TARGET IC50 3410.0 nM 10.1021/np400130y

Metabolism Information