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PROTAC A515

CAT: 0013-GTR19277107-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277107-01Size:10 mg
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Description
PROTAC A515 is an SMARCA2 PROTAC degrader that facilitates the ubiquitination and degradation of SMARCA2. It is applicable in cancer research.
CAS Number
2378056-72-3
Smiles
O (CCN1[C@H] (C) CN (CCOC=2C=C ([C@H] (C (=O) N3[C@H] (C (N[C@@H] (C) C4=CC=C (C=C4) C=5SC=NC5C) =O) C[C@@H] (O) C3) [C@H] (C) C) ON2) CC1) C6=CC (N7C8CN (CC7CC8) C=9C=C (N=NC9N) C%10=C (O) C=CC=C%10) =CC=N6
Molecular Formula
C55H68N12O7S
Molecular Weight
1041.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS Number2378056-72-3
PubChem CID139546285
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H68N12O7S
Molecular Weight1041.3
XLogP5.8
Topological Polar Surface Area253
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count18
Heavy Atom Count75
Formal Charge0
Complexity1830
SMILES
C[C@@H]1CN(CCN1CCOC2=NC=CC(=C2)N3C4CCC3CN(C4)C5=CC(=NN=C5N)C6=CC=CC=C6O)CCOC7=NOC(=C7)[C@@H](C(C)C)C(=O)N8C[C@@H](C[C@H]8C(=O)N[C@@H](C)C9=CC=C(C=C9)C1=C(N=CS1)C)O
InChI
InChI=1S/C55H68N12O7S/c1-33(2)51(55(71)66-31-42(68)25-46(66)54(70)59-35(4)37-10-12-38(13-11-37)52-36(5)58-32-75-52)48-27-50(62-74-48)73-22-20-63-18-19-64(34(3)28-63)21-23-72-49-24-39(16-17-57-49)67-40-14-15-41(67)30-65(29-40)45-26-44(60-61-53(45)56)43-8-6-7-9-47(43)69/h6-13,16-17,24,26-27,32-35,40-42,46,51,68-69H,14-15,18-23,25,28-31H2,1-5H3,(H2,56,61)(H,59,70)/t34-,35+,40?,41?,42-,46+,51-/m1/s1
InChIKey
RLQXXYROWQGBLA-UYJMYZDASA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2R)-2-[3-[2-[(3R)-4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3-methylpiperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS: 2378056-72-3
CID: 139546285
Formula: C55H68N12O7S
MW: 1041.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1041.3
XLogP35.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count18
Exact Mass1040.50546373
Monoisotopic Mass1040.50546373
Topological Polar Surface Area253 Ų
Heavy Atom Count75
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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