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Sansalvamide A amide

AlkaPlorer ID: AK075876

Synonym: None

IUPAC Name: (3S,6S,9S,12S,15S)-3-benzyl-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

Structure

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O

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InChI: InChI=1S/C32H51N5O5/c1-18(2)14-23-28(38)34-25(16-20(5)6)31(41)37-27(21(7)8)32(42)36-24(15-19(3)4)29(39)35-26(30(40)33-23)17-22-12-10-9-11-13-22/h9-13,18-21,23-27H,14-17H2,1-8H3,(H,33,40)(H,34,38)(H,35,39)(H,36,42)(H,37,41)/t23-,24-,25-,26-,27-/m0/s1

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InChIKey: GZKGGHUTCBGDES-IRGGMKSGSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Mediterranea Bacteroidaceae Bacteroidales Bacteroidia Bacteroidota None Bacteria

Properties Information

Molecule Weight: 585.7900000000002

TPSA？: 145.5

MolLogP？: 2.461000000000003

Number of H-Donors: 5

Number of H-Acceptors: 5

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 GI 26.55 % 10.1039/C3MD00294B
Homo sapiens BXPC-3 GI 42.0 % 10.1016/j.bmc.2009.07.017
Homo sapiens HCT-116 GI 33.0 % 10.1021/jm901566c
Homo sapiens HCT-116 IC50 0.98 ug.mL-1 10.1039/C3MD00294B
Homo sapiens HCT-116 IC50 25000.0 nM 10.1021/jm070088s
Homo sapiens HCT-116 IC50 25000.0 nM 10.1021/jm070731a
Homo sapiens HCT-116 Inhibition 28.0 % 10.1021/jm070731a
Homo sapiens HCT-116 TGI 28.0 % 10.1021/jm070088s
Homo sapiens HCT-15 GI 23.12 % 10.1039/C3MD00294B
Homo sapiens HCT-15 IC50 21000.0 nM 10.1021/jm070088s
Homo sapiens HCT-15 IC50 46000.0 nM 10.1021/jm070731a
Homo sapiens HCT-15 Inhibition 10.0 % 10.1021/jm070731a
Homo sapiens HCT-15 TGI 10.0 % 10.1021/jm070088s
Homo sapiens Heat shock protein HSP90 Inhibition nan % 10.1016/j.bmcl.2011.06.083
Homo sapiens Heat shock protein HSP 90-beta Kd 100000.0 nM 10.1016/j.bmcl.2011.09.096
Homo sapiens HT-29 GI 21.53 % 10.1039/C3MD00294B
Homo sapiens K562 GI 45.32 % 10.1039/C3MD00294B
Homo sapiens MDA-MB-231 Activity nan None 10.1021/jm048952t
Homo sapiens MDA-MB-231 GI 23.56 % 10.1039/C3MD00294B
Homo sapiens PC-3 Activity nan None 10.1021/jm048952t
None ADMET IC50 200000.0 nM 10.1021/jm070731a
None NON-PROTEIN TARGET GI 25.0 % 10.1016/j.bmc.2009.07.017
None NON-PROTEIN TARGET GI 25.0 % 10.1021/jm901566c
None NON-PROTEIN TARGET IC50 300000.0 nM 10.1021/jm070088s
None Unchecked Activity nan None 10.1021/jm048952t

Metabolism Information