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Takinib

CAT: 0498-bs-7222C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-7222C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1111556-37-6
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CCCN1C(NC(=O)C2C=C(C=CC=2)C(N)=O)=NC2C=CC=CC1=2
Molecular Formula
C18 H18 N4 O2
Molecular Weight
322.36
InChI
InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14 (15) 20-18 (22) 21-17 (24) 13-7-5-6-12 (11-13) 16 (19) 23/h3-9,11H,2,10H2,1H3, (H2,19,23) (H,20,21,24)
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

Takinib

a TAK1 inhibitor with antineoplastic activity; structure in first source

CAS Number1111556-37-6
PubChem CID37750349
IUPAC Name3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamide
Molecular FormulaC18H18N4O2
Molecular Weight322.4
XLogP2.3
Topological Polar Surface Area90
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity470
SMILES
CCCN1C2=CC=CC=C2N=C1NC(=O)C3=CC=CC(=C3)C(=O)N
InChI
InChI=1S/C18H18N4O2/c1-2-10-22-15-9-4-3-8-14(15)20-18(22)21-17(24)13-7-5-6-12(11-13)16(19)23/h3-9,11H,2,10H2,1H3,(H2,19,23)(H,20,21,24)
InChIKey
UOZVVPXKJGOFIG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Takinib
CAS: 1111556-37-6
CID: 37750349
Formula: C18H18N4O2
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass322.14297583
Monoisotopic Mass322.14297583
Topological Polar Surface Area90 Ų
Heavy Atom Count24
Formal Charge0
Complexity470
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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CatalogName
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