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MOCPAC

CAT: 0804-HY-141427-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141427-02Size:10 mg
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Description
MOCPAC is an HDAC1 specific substrate[1].
CAS Number
787549-26-2
UNSPSC
12352005
Target
HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/mocpac.html
Purity
99.64
Solubility
DMSO : 100 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OCC1=CC=CC=C1)N[C@H](C(NC2=CC=C(C(O3)=C2)C(C)=CC3=O)=O)CCCCNC(CC)=O
Molecular Formula
C27H31N3O6
Molecular Weight
493.55
References & Citations
[1]Simões-Pires CA, et al. Simultaneous Measurement of HDAC1 and HDAC6 Activity in HeLa Cells Using UHPLC-MS. J Vis Exp. 2017 Aug 10; (126) :55878.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HDAC1

Chemical Information

Mocpac
CAS Number787549-26-2
PubChem CID11317885
IUPAC Namebenzyl N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(propanoylamino)hexan-2-yl]carbamate
Molecular FormulaC27H31N3O6
Molecular Weight493.6
XLogP3.1
Topological Polar Surface Area123
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count36
Formal Charge0
Complexity807
SMILES
CCC(=O)NCCCC[C@@H](C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H31N3O6/c1-3-24(31)28-14-8-7-11-22(30-27(34)35-17-19-9-5-4-6-10-19)26(33)29-20-12-13-21-18(2)15-25(32)36-23(21)16-20/h4-6,9-10,12-13,15-16,22H,3,7-8,11,14,17H2,1-2H3,(H,28,31)(H,29,33)(H,30,34)/t22-/m0/s1
InChIKey
BFDGUJKFQRJHJM-QFIPXVFZSA-N
Chemical Structure
2D Structure
2D structure of Mocpac
CAS: 787549-26-2
CID: 11317885
Formula: C27H31N3O6
MW: 493.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.6
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass493.22128572
Monoisotopic Mass493.22128572
Topological Polar Surface Area123 Ų
Heavy Atom Count36
Formal Charge0
Complexity807
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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