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1-Alaninechlamydocin

CAT: 0931-T36797Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36797Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
141446-96-0
Target
Others, Apoptosis, HDAC
Related Pathways
DNA Damage/DNA Repair, Others, Apoptosis, Chromatin/Epigenetic
Bioactivity
1-Alaninechalmydocin is a fungal metabolite originally isolated from a Great Lakes-derived Tolypocladium sp. and an inhibitor of histone deacetylases (HDACs) . It reduces total HDAC activity in HeLa cell lysates in a concentration-dependent manner. 1-Alaninechlamydocin reduces proliferation of MIA PaCa-2, PANC-1, and hTERT-HPNE cells (GI50s = 5.3, 14, and 2.0 nM, respectively) .
Smiles
[H][C@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCCC(=O)[C@@H]1CO1)NC2=O
Molecular Formula
C27H36N4O6
Molecular Weight
512.607
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Alaninechlamydocin

1-alaninechlamydocin is an oligopeptide.

CAS Number141446-96-0
PubChem CID118708140
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
Molecular FormulaC27H36N4O6
Molecular Weight512.6
XLogP1.5
Topological Polar Surface Area137
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity873
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)CCCCCC(=O)[C@@H]3CO3)CC4=CC=CC=C4
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
Chemical Structure
2D Structure
2D structure of 1-Alaninechlamydocin
CAS: 141446-96-0
CID: 118708140
Formula: C27H36N4O6
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass512.26348488
Monoisotopic Mass512.26348488
Topological Polar Surface Area137 Ų
Heavy Atom Count37
Formal Charge0
Complexity873
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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