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PROTAC BRD4 Degrader-12 5mg

CAT: 0628-A24092-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A24092-5Size:5 mg
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CAS Number
2417370-90-0

Chemical Information

PROTAC BRD4 Degrader-12
CAS Number2417370-90-0
PubChem CID162642591
IUPAC Name[(3R,5S)-1-[(2S)-2-[11-[[8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carbonyl]amino]undecanoylamino]-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] 3-methylsulfonylsulfanylbutan-2-yl carbonate
Molecular FormulaC62H77F2N9O12S4
Molecular Weight1306.6
XLogP8.4
Topological Polar Surface Area347
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count29
Heavy Atom Count89
Formal Charge0
Complexity2730
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCNC(=O)C4=CC5=C(C=C4CS(=O)(=O)C)C6=CN(C(=O)C7=C6C(=CN7)CN5C8=C(C=C(C=N8)F)F)C)OC(=O)OC(C)C(C)SS(=O)(=O)C
InChI
InChI=1S/C62H77F2N9O12S4/c1-36-54(86-35-69-36)40-21-19-39(20-22-40)28-68-58(76)50-26-44(85-61(79)84-37(2)38(3)87-89(9,82)83)32-73(50)60(78)55(62(4,5)6)70-51(74)18-16-14-12-10-11-13-15-17-23-65-57(75)45-27-49-46(24-41(45)34-88(8,80)81)47-33-71(7)59(77)53-52(47)42(29-66-53)31-72(49)56-48(64)25-43(63)30-67-56/h19-22,24-25,27,29-30,33,35,37-38,44,50,55,66H,10-18,23,26,28,31-32,34H2,1-9H3,(H,65,75)(H,68,76)(H,70,74)/t37?,38?,44-,50+,55-/m1/s1
InChIKey
RTGMFKZUBIYNLA-TXWUOVCNSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRD4 Degrader-12
CAS: 2417370-90-0
CID: 162642591
Formula: C62H77F2N9O12S4
MW: 1306.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1306.6
XLogP38.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count29
Exact Mass1305.45425994
Monoisotopic Mass1305.45425994
Topological Polar Surface Area347 Ų
Heavy Atom Count89
Formal Charge0
Complexity2730
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-138635-01PROTAC BRD4 Degrader-12
HY-175240PROTAC BRD4 Degrader-38
HY-174811PROTAC BRD4 Degrader-33
HY-162875PROTAC BRD4 Degrader-27
HY-135558PROTAC BRD4 Degrader-3
HY-138636PROTAC BRD4 Degrader-13
HY-161093PROTAC BRD4 Degrader-23
HY-138637PROTAC BRD4 Degrader-14
HY-179734PROTAC BRD4 Degrader-41
T211940-01PROTAC BRD4 Degrader-37

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