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EML631

CAT: 0013-GTR19210096-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210096-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
EML631 is a potent and selective small-molecule inhibitor of SPIN1, with a measured Kd of 3 μM. It serves as a valuable chemical probe for studying SPIN1's role in chromatin reading and transcriptional regulation in cancer and developmental biology research, applicable in both cellular and biochemical assays.
CAS Number
2101206-36-2
Smiles
C (=O) (C1=C (NC2=CC=C (OCN3CCCC3) C=C2) C=C (C (=O) N4CCC (CCN5CCCC5) CC4) C=C1) N6CCC (CCN7CCCC7) CC6
Molecular Formula
C41H60N6O3
Molecular Weight
684.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[4-[4-(2-Pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CAS Number2101206-36-2
PubChem CID126480597
IUPAC Name[4-[4-(2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
Molecular FormulaC41H60N6O3
Molecular Weight685.0
XLogP6.8
Topological Polar Surface Area71.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count50
Formal Charge0
Complexity1030
SMILES
C1CCN(C1)CCC2CCN(CC2)C(=O)C3=CC(=C(C=C3)C(=O)N4CCC(CC4)CCN5CCCC5)NC6=CC=C(C=C6)OCN7CCCC7
InChI
InChI=1S/C41H60N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,31,33-34,42H,1-6,13-30,32H2
InChIKey
LPCWQWNRCGWRFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [4-[4-(2-Pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CAS: 2101206-36-2
CID: 126480597
Formula: C41H60N6O3
MW: 685.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight685.0
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass684.47268980
Monoisotopic Mass684.47268980
Topological Polar Surface Area71.6 Ų
Heavy Atom Count50
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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