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(S) -Subasumstat

CAT: 0013-GTR19269030-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269030-02Size:50 mg
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Description
(S) -Subasumstat is an isomer of Subasumstat. Subasumstat (TAK-981) is a pioneering selective inhibitor of the SUMOylation enzymatic cascade, with potential for activating the immune system and exhibiting antitumor properties.
CAS Number
1858282-76-4
Smiles
CC1=C ([C@@H]2C=3C (CCN2) =CC=C (Cl) C3) C=C (C (=O) C=4C (N[C@@H]5C[C@H] (COS (N) (=O) =O) [C@@H] (O) C5) =NC=NC4) S1
Molecular Formula
C25H28ClN5O5S2
Molecular Weight
578.10
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-Subasumstat
CAS Number1858282-76-4
PubChem CID118629001
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
Molecular FormulaC25H28ClN5O5S2
Molecular Weight578.1
XLogP3.5
Topological Polar Surface Area193
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity942
SMILES
CC1=C(C=C(S1)C(=O)C2=CN=CN=C2N[C@@H]3C[C@@H]([C@H](C3)O)COS(=O)(=O)N)[C@@H]4C5=C(CCN4)C=CC(=C5)Cl
InChI
InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23-/m1/s1
InChIKey
LXRZVMYMQHNYJB-FAZIRXHDSA-N
Chemical Structure
2D Structure
2D structure of (S)-Subasumstat
CAS: 1858282-76-4
CID: 118629001
Formula: C25H28ClN5O5S2
MW: 578.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.1
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass577.1220391
Monoisotopic Mass577.1220391
Topological Polar Surface Area193 Ų
Heavy Atom Count38
Formal Charge0
Complexity942
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T8428-01Subasumstat
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