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Bromodomain inhibitor-13

CAT: 0931-T200062-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T200062-01Size:25 mg
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CAS Number
1914047-59-8
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Bioactivity
Bromodomain Inhibitor-13 (Compound 1), an analog of PFI-3, is a bromodomain-containing protein (BCP) inhibitor. It specifically targets the bromodomains of SMARCA2, SMARCA4, and the first and second bromodomains of PB1 [PB1 (5) and PB1 (2) ], with dissociation constants (KD) of 37, 53, 30, and 190 nM, respectively.
Smiles
N(C1=C2C([C@@]3(N(/C=C/C(=O)C4=C(O)C=CC=C4)[C@](C2)(CC3)[H])[H])=NC=N1)C5CC5
Molecular Formula
C21H22N4O2
Molecular Weight
362.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2e)-3-[(6s,9r)-4-(Cyclopropylamino)-6,7,8,9-Tetrahydro-5h-6,9-Epiminocyclohepta[d]pyrimidin-10-Yl]-1-(2-Hydroxyphenyl)prop-2-En-1-One
CAS Number1914047-59-8
PubChem CID121596329
IUPAC Name(E)-3-[(1R,9S)-6-(cyclopropylamino)-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
Molecular FormulaC21H22N4O2
Molecular Weight362.4
XLogP3.5
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity593
SMILES
C1C[C@@H]2C3=C(C[C@H]1N2/C=C/C(=O)C4=CC=CC=C4O)C(=NC=N3)NC5CC5
InChI
InChI=1S/C21H22N4O2/c26-18-4-2-1-3-15(18)19(27)9-10-25-14-7-8-17(25)20-16(11-14)21(23-12-22-20)24-13-5-6-13/h1-4,9-10,12-14,17,26H,5-8,11H2,(H,22,23,24)/b10-9+/t14-,17+/m0/s1
InChIKey
RQOKOKQQGKYASH-FPBOJHQQSA-N
Chemical Structure
2D Structure
2D structure of (2e)-3-[(6s,9r)-4-(Cyclopropylamino)-6,7,8,9-Tetrahydro-5h-6,9-Epiminocyclohepta[d]pyrimidin-10-Yl]-1-(2-Hydroxyphenyl)prop-2-En-1-One
CAS: 1914047-59-8
CID: 121596329
Formula: C21H22N4O2
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass362.17427596
Monoisotopic Mass362.17427596
Topological Polar Surface Area78.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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