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Eg5 Inhibitor III

CAT: 0498-bs-6537C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6537C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
863774-58-7
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
DMSO : 100 mg/mL (330.70 mM; Need ultrasonic)
Smiles
CC1(C)CC2NC(=S)NC(C=2C(=O)C1)C1C=CC=C(O)C=1
Molecular Formula
C16 H18 N2 O2 S
Molecular Weight
302.39
InChI
InChI=1S/C16H18N2O2S/c1-16 (2) 7-11-13 (12 (20) 8-16) 14 (18-15 (21) 17-11) 9-4-3-5-10 (19) 6-9/h3-6,14,19H,7-8H2,1-2H3, (H2,17,18,21)
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power

Chemical Information

Dimethylenastron

a kinesin Eg5 inhibitor and antiproliferative agent; structure in first source

CAS Number863774-58-7
PubChem CID11609157
IUPAC Name4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
Molecular FormulaC16H18N2O2S
Molecular Weight302.4
XLogP2
Topological Polar Surface Area93.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity512
SMILES
CC1(CC2=C(C(NC(=S)N2)C3=CC(=CC=C3)O)C(=O)C1)C
InChI
InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)
InChIKey
RUOOPLOUUAYNPY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dimethylenastron
CAS: 863774-58-7
CID: 11609157
Formula: C16H18N2O2S
MW: 302.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass302.10889899
Monoisotopic Mass302.10889899
Topological Polar Surface Area93.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity512
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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