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Deltarasin

CAT: 1568-C12534-02Size: 25 mgDry Ice: YesHazardous: No
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CAT#:1568-C12534-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1440898-61-2
SKU
C12534-5mg
Target
PDE
Applications
Metabolism
Smiles
C1CNCCC1C (COC2=CC=C (C=C2) C3=NC4=CC=CC=C4N3CC5=CC=CC=C5) N6C7=CC=CC=C7N=C6C8=CC=CC=C8
Molecular Formula
C40H37N5O
Additionnal Information
Deltarasin is a small molecular inhibitor of KRAS-PDEδ interaction with Kd of 38 nM for binding to purified PDEδ.
Storage Conditions
2 years -80 in solvent

Chemical Information

Deltarasin
CAS Number1440898-61-2
PubChem CID73292904
IUPAC Name1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
Molecular FormulaC40H37N5O
Molecular Weight603.8
XLogP7.8
Topological Polar Surface Area56.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count46
Formal Charge0
Complexity923
SMILES
C1CNCCC1[C@@H](COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8
InChI
InChI=1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2/t38-/m1/s1
InChIKey
LTZKEDSUXKTTTC-KXQOOQHDSA-N
Chemical Structure
2D Structure
2D structure of Deltarasin
CAS: 1440898-61-2
CID: 73292904
Formula: C40H37N5O
MW: 603.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.8
XLogP37.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass603.29981082
Monoisotopic Mass603.29981082
Topological Polar Surface Area56.9 Ų
Heavy Atom Count46
Formal Charge0
Complexity923
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

Alternative Products

CatalogName
M17298-01Deltarasin
B1261-2Deltarasin hydrochloride
MBS385368-01Deltarasin HCl
GTR19213729-01Deltarasin-HCl

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