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ABT-100

CAT: 0498-bs-7058C-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-7058C-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
450839-40-4
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO, not in water
Smiles
CN1C=NC=C1[C@](O)(COC1=CC=C(C=C1C1C=CC(=CC=1)OC(F)(F)F)C#N)C1C=CC(=CC=1)C#N
Molecular Formula
C27 H19 F3 N4 O3
Molecular Weight
504.46
InChI
InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25 (34) 26 (35,21-7-2-18 (13-31) 3-8-21) 16-36-24-11-4-19 (14-32) 12-23 (24) 20-5-9-22 (10-6-20) 37-27 (28,29) 30/h2-12,15,17,35H,16H2,1H3/t26-/m0/s1
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

Abt-100

ABT-100 is an organic molecular entity. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.

CAS Number450839-40-4
PubChem CID6451154
IUPAC Name4-[(2S)-2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
Molecular FormulaC27H19F3N4O3
Molecular Weight504.5
XLogP4.6
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity854
SMILES
CN1C=NC=C1[C@](COC2=C(C=C(C=C2)C#N)C3=CC=C(C=C3)OC(F)(F)F)(C4=CC=C(C=C4)C#N)O
InChI
InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25(34)26(35,21-7-2-18(13-31)3-8-21)16-36-24-11-4-19(14-32)12-23(24)20-5-9-22(10-6-20)37-27(28,29)30/h2-12,15,17,35H,16H2,1H3/t26-/m0/s1
InChIKey
HEUVRFNVTLGKMZ-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of Abt-100
CAS: 450839-40-4
CID: 6451154
Formula: C27H19F3N4O3
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass504.14092497
Monoisotopic Mass504.14092497
Topological Polar Surface Area104 Ų
Heavy Atom Count37
Formal Charge0
Complexity854
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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