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UNC0631

CAT: 1568-C12813-01Size: 5 mgDry Ice: YesHazardous: No
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CAT#:1568-C12813-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1320288-19-4
SKU
C12813-5mg
Target
Histone Methyltransferase
Applications
Epigenetics
Molecular Formula
C37H61N7O2
Additionnal Information
UNC 0631 is a potent inhibitor of histone methyltransferase G9a with an IC50 of 4 nM. It potently reduces H3K9me2 levels in MDA-MB-231 cells with an IC50 of 25 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

N-(1-(Cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine

inhibits protein lysine methyltransferase G9a; structure in first source

CAS Number1320288-19-4
PubChem CID53315868
IUPAC NameN-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
Molecular FormulaC37H61N7O2
Molecular Weight635.9
XLogP7.4
Topological Polar Surface Area69.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity861
SMILES
CC(C)N1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5CCCCC5)OC)OCCCN6CCCCC6
InChI
InChI=1S/C37H61N7O2/c1-29(2)43-19-10-20-44(24-23-43)37-39-33-27-35(46-25-11-18-41-16-8-5-9-17-41)34(45-3)26-32(33)36(40-37)38-31-14-21-42(22-15-31)28-30-12-6-4-7-13-30/h26-27,29-31H,4-25,28H2,1-3H3,(H,38,39,40)
InChIKey
XFAXSWXKPQWHDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(1-(Cyclohexylmethyl)piperidin-4-yl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-amine
CAS: 1320288-19-4
CID: 53315868
Formula: C37H61N7O2
MW: 635.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight635.9
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass635.48867421
Monoisotopic Mass635.48867421
Topological Polar Surface Area69.2 Ų
Heavy Atom Count46
Formal Charge0
Complexity861
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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