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I-CBP112 hydrochloride

CAT: 0931-T4247-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T4247-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2147701-33-3
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Purity
0.9969
Bioactivity
I-CBP112 is a selective inhibitor of the bromodomain-containing transcription factors. I-CBP112 (1 mM) has little activity against other bromodomains. I-CBP112 targets the CBP/p300 bromodomains. I-CBP112 significantly reduced the leukemia-initiating potential of MLL-AF9 (+) acute myeloid leukemia cells in a dose-dependent manner in vitro and in vivo. Interestingly, I-CBP112 increased the cytotoxic activity of BET bromodomain inhibitor JQ1 as well as doxorubicin.
Smiles
O(C[C@@H]1CN(C)CCC1)C2=C3C(=CC(=C2)C4=CC(OC)=C(OC)C=C4)CN(C(CC)=O)CCO3.Cl
Molecular Formula
C27H37ClN2O5
Molecular Weight
505.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

I-CBP112HydrochlorideSalt
CAS Number2147701-33-3
PubChem CID132285145
IUPAC Name1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
Molecular FormulaC27H37ClN2O5
Molecular Weight505.0
Topological Polar Surface Area60.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity649
SMILES
CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC.Cl
InChI
InChI=1S/C27H36N2O5.ClH/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19;/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3;1H/t19-;/m0./s1
InChIKey
NZYYXGVOYOZTHZ-FYZYNONXSA-N
Chemical Structure
2D Structure
2D structure of I-CBP112HydrochlorideSalt
CAS: 2147701-33-3
CID: 132285145
Formula: C27H37ClN2O5
MW: 505.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass504.2391000
Monoisotopic Mass504.2391000
Topological Polar Surface Area60.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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