Navigation

name Structure Reference Source Properties Activities Metabolism

Dibromophakellstatin

AlkaPlorer ID: AK046784

Synonym: None

IUPAC Name: (1R,5S)-7,8-dibromo-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-7,9-diene-3,11-dione

Structure

SMILES: O=C1C2=CC(Br)=C(Br)N2[C@@H]2N=C(O)N[C@@]23CCCN13

copy

InChI: InChI=1S/C11H10Br2N4O2/c12-5-4-6-8(18)16-3-1-2-11(16)9(14-10(19)15-11)17(6)7(5)13/h4,9H,1-3H2,(H2,14,15,19)/t9-,11+/m0/s1

copy

InChIKey: QRIRJBWPCUYVPR-GXSJLCMTSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
None Phakellia Axinellidae Axinellida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 390.03500000000014

TPSA？: 69.86

MolLogP？: 1.9748

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 602.56 nM 10.1021/np9606106
Homo sapiens A498 ED50 0.21 ug ml-1 10.1021/np9606106
Homo sapiens A549 GI50 676.08 nM 10.1021/np9606106
Homo sapiens COLO 205 GI50 794.33 nM 10.1021/np9606106
Homo sapiens HCT-116 GI50 575.44 nM 10.1021/np9606106
Homo sapiens HOP-92 GI50 489.78 nM 10.1021/np9606106
Homo sapiens HT-29 GI50 630.96 nM 10.1021/np9606106
Homo sapiens K562 GI50 691.83 nM 10.1021/np9606106
Homo sapiens KM-20L2 ED50 0.11 ug ml-1 10.1021/np9606106
Homo sapiens MDA-MB-231 GI50 724.44 nM 10.1021/np9606106
Homo sapiens NCI-H226 GI50 870.96 nM 10.1021/np9606106
Homo sapiens NCI-H460 ED50 0.62 ug ml-1 10.1021/np9606106
Homo sapiens NCI-H522 GI50 239.88 nM 10.1021/np9606106
Homo sapiens OVCAR-3 ED50 0.46 ug ml-1 10.1021/np9606106
Homo sapiens OVCAR-5 GI50 676.08 nM 10.1021/np9606106
Homo sapiens OVCAR-8 GI50 120.23 nM 10.1021/np9606106
Homo sapiens PC-3 GI50 707.95 nM 10.1021/np9606106
Homo sapiens SF-268 IC50 550.0 nM 10.1016/j.bmcl.2006.10.046
Homo sapiens SF-295 ED50 1.5 ug ml-1 10.1021/np9606106
Homo sapiens SF-539 GI50 616.6 nM 10.1021/np9606106
Homo sapiens SK-MEL-5 ED50 0.11 ug ml-1 10.1021/np9606106
Homo sapiens SNB-75 GI50 776.25 nM 10.1021/np9606106
Homo sapiens U-251 GI50 588.84 nM 10.1021/np9606106
None NON-PROTEIN TARGET GI50 524.81 nM 10.1021/np9606106
None NON-PROTEIN TARGET GI50 870.96 nM 10.1021/np9606106
None NON-PROTEIN TARGET IC50 50.0 nM 10.1016/j.bmcl.2006.10.046
None NON-PROTEIN TARGET IC50 720.0 nM 10.1016/j.bmcl.2006.10.046
None NON-PROTEIN TARGET IC50 1350.0 nM 10.1016/j.bmcl.2006.10.046
None NON-PROTEIN TARGET IC50 1620.0 nM 10.1016/j.bmcl.2006.10.046
None Unchecked IC50 6200.0 nM 10.1021/np300231f
None Unchecked IC50 11900.0 nM 10.1021/np300231f
None Unchecked IC50 16100.0 nM 10.1021/np300231f
None Unchecked IC50 100000.0 nM 10.1021/np300231f

Metabolism Information