Molecule

1-alaninechlamydocin

AlkaPlorer ID: AK032638

Synonym: None

IUPAC Name: (3S,6S,9S,12R)-3-benzyl-6-methyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

Structure

SMILES: C[C@@H]1N=C(O)[C@H](CCCCCC(=O)[C@@H]2CO2)N=C(O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C1O

InChI: InChI=1S/C27H36N4O6/c1-17-24(33)30-20(15-18-9-4-2-5-10-18)27(36)31-14-8-12-21(31)26(35)29-19(25(34)28-17)11-6-3-7-13-22(32)23-16-37-23/h2,4-5,9-10,17,19-21,23H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35)(H,30,33)/t17-,19-,20-,21+,23-/m0/s1

InChIKey: QMNUPNOLDLHVTB-IWDBHXEASA-N

Reference

A Potent HDAC Inhibitor, 1-Alaninechlamydocin, from a <i>Tolypocladium</i> sp. Induces G2/M Cell Cycle Arrest and Apoptosis in MIA PaCa-2 Cells

PubChem CID: 118708140

LOTUS: LTS0118656

SuperNatural Ⅲ: SN0309461-03

NPASS: NPC248283

{

NPAtlas: NPA008967

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Tolypocladium sp.	Tolypocladium	Ophiocordycipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 512.6070000000003

TPSA？: 147.68

MolLogP？: 3.1473000000000013

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Histone deacetylase	IC50	6.4	nM	10.1021/np500387h
Homo sapiens	Histone deacetylase	Inhibition	nan	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	19.4	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	19.6	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	34.6	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	35.0	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	45.4	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	46.0	%	10.1021/np500387h
Homo sapiens	MIA PaCa-2	Activity	nan	None	10.1021/np500387h
None	NON-PROTEIN TARGET	GI50	2.0	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	GI50	5.3	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	GI50	14.0	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1021/np500387h
None	NON-PROTEIN TARGET	LC50	22.0	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	LC50	10000.0	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	TGI	8.8	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	TGI	50.0	nM	10.1021/np500387h
None	NON-PROTEIN TARGET	TGI	660.0	nM	10.1021/np500387h