Basic information
- CAS
2093388-33-9- Standard SMILES
CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12- InChIKey
LKCUEUQTTCOYPW-UHFFFAOYSA-N- Molecular formula
- C41H42N10O6
- Average molar mass
- 770.8 g/mol
Names & identifiers
- Preferred name
- PROTAC BET degrader-2
- IUPAC
- 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
- English name
- PROTAC BET degrader-2
- Molecular formula
- C41H42N10O6
- Molecular weight
- 770.84
Names & synonyms
PROTAC BET degrader-22093388-33-94-((3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamidePROTACBETdegrader-2PROTAC BET degrader-2?orb1708800CHEMBL4224983SCHEMBL29881245C41H42N10O6EX-A11410MFCD31807624
Show more names
4-[(3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-4-isoxazolyl)-N-[3-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide9H-Pyrimido[4,5-b]indole-2-carboxamide, 4-[(3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-4-isoxazolyl)-N-[3-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-4-yl]propyl]-6-methoxy-
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 202 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,520
Physicochemical properties
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 50 mg/mL · DMSO : 50 mg/mL (64.86 mM);Water : < 0.1 mg/mL (insoluble)
- form
- Solid
- pka
- 10.73 · 10.73±0.40(Predicted)
- color
- Light yellow to yellow
Chemistry & industry
Applications
UsesPROTAC BET degrader-2 is a PROTAC connected by ligands for Cereblon and BET with an IC50 value of 9.6 nM in cell growth inhibition in the RS4;11 cells and capable of achieving tumor regression.
Suppliers15 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
江阴康源生物医药科技有限公司0510-86010668 13395169561 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
吉林省沃达生物科技有限公司13504435624 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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