Basic information
- CAS
2755823-12-0- Standard SMILES
C=CCn1c(N[C@@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)CN(C)C2)nc2cc[nH]c2c1=O- InChIKey
NBDJDKAXIGWAIM-XZOQPEGZSA-N- Molecular formula
- C28H31N5O2
- Average molar mass
- 469.6 g/mol
Overview
SETDB1-TTD-IN-1 is an organic molecular entity. It has a role as an EC 2.1.1.* (methyltransferases) inhibitor.
Names & identifiers
- Preferred name
- Setdb1-ttd-IN-1
- IUPAC
- 2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
- English name
- 4H-Pyrrolo[3,2-d]pyrimidin-4-one, 3,5-dihydro-2-[[(3R,5R)-1-methyl-5-[4-(phenylmethoxy)phenyl]-3-piperidinyl]amino]-3-(2-propen-1-yl)-
- Molecular formula
- C28H31N5O2
- Molecular weight
- 469.58
Names & synonyms
SETDB1-TTD-IN-12755823-12-0(R,R)-59CHEMBL55691182-[[(3~{R},5~{R})-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one2-[[(3R,5R)-1-methyl-5-(4-phenylmethoxyphenyl)piperidin-3-yl]amino]-3-prop-2-enyl-5H-pyrrolo[3,2-d]pyrimidin-4-one3-Allyl-2-(((3R,5R)-5-(4-(benzyloxy)phenyl)-1-methylpiperidin-3-yl)amino)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-oneorb1297906CHEBI:234559GLXC-26047SETDB1-TTD-IN-(R,R)-59AKOS040759958
Show more names
SETDB1-TTD-IN-1, 10 mM in DMSOSETDB1TTDIN1,SETDB1 TTD IN 1,SETDB-1-TTD-IN-14H-Pyrrolo[3,2-d]pyrimidin-4-one, 3,5-dihydro-2-[[(3R,5R)-1-methyl-5-[4-(phenylmethoxy)phenyl]-3-piperidinyl]amino]-3-(2-propen-1-yl)-
MS-28686HY-141539CS-0179804T9742G18254CYH-260, 3-allyl-2-(((3R,5R)-5-(4-(benzyloxy)phenyl)-1-methylpiperidin-3-yl)amino)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-oneG09
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 73 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 758
Physicochemical properties
- Boiling point
- 664.2 · 664.2±65.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light, stored under nitrogen
- solubility
- 125 mg/mL · DMSO : 125 mg/mL (266.20 mM; Need ultrasonic)
- pka
- 14.81 · 14.81±0.20(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesSETDB1-TTD-IN-1 is a potent, selective and endogenous binder competitive ligand of SET domain bifurcated protein 1 tandem tudor domain (SETDB1-TTD) that binds to TTD, with a Kd of 88 nM. SETDB1-TTD-IN-1 increases SETDB1 methyltransferase activity. SETDB1-TTD-IN-1 can be used for the research of biological functions and disease associations of SETDB1-TTD[1][2].
Suppliers16 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
西安奕诺生物科技有限公司18809207782 18809207782 · [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+86-0513; 18051384581 · [email protected]
上海畅禹和医药科技有限公司+86-13301875428 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
成都佩普医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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