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T988 A

AlkaPlorer ID: AK040081

Synonym: 'T988 A'

IUPAC Name: (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

Structure

SMILES: CN1C(=O)[C@]23SSS[C@]1(CO)C(=O)N2[C@H]1NC2=CC=CC=C2[C@@]1(C1=CNC2=CC=CC=C12)[C@@H]3O

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InChI: InChI=1S/C23H20N4O4S3/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-34-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21+,22+,23-/m0/s1

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InChIKey: LNPYPYPXOCKQQO-HMKLVTIHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Oidiodendron truncatum Oidiodendron Myxotrichaceae None Leotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 512.6380000000001

TPSA？: 108.90000000000002

MolLogP？: 2.3088

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A2780 IC50 420.0 nM 10.1021/np3000443
Homo sapiens A549 IC50 1530.0 nM 10.1021/np3000443
Homo sapiens Bel-7402 IC50 750.0 nM 10.1021/np3000443
Homo sapiens BGC-823 IC50 1460.0 nM 10.1021/np3000443
Homo sapiens HCT-8 IC50 1180.0 nM 10.1021/np3000443
Homo sapiens HepG2 IC50 3520.0 nM 10.1016/j.bmcl.2012.08.115
Homo sapiens MCF7 IC50 910.0 nM 10.1016/j.bmcl.2012.08.115
Homo sapiens NCI-H460 IC50 5600.0 nM 10.1016/j.bmcl.2012.08.115
Homo sapiens SF-268 IC50 1040.0 nM 10.1016/j.bmcl.2012.08.115
Mus musculus P388 ID50 0.25 uM 10.1021/np030326w

Metabolism Information