Takinib

CAT: 0926-LUB55637-02Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-LUB55637-02Size:0.5 g

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1111556-37-6

MDL Number

MFCD11822633

Smiles

CCCN1C2=CC=CC=C2N=C1NC (=O) C3=CC=CC (=C3) C (=O) N

Molecular Formula

C18H18N4O2

Molecular Weight

322.36 g/mol

Controlled

Yes

Chemical Information

Takinib

a TAK1 inhibitor with antineoplastic activity; structure in first source

CAS Number	1111556-37-6
PubChem CID	37750349
IUPAC Name	3-N-(1-propylbenzimidazol-2-yl)benzene-1,3-dicarboxamide
Molecular Formula	C18H18N4O2
Molecular Weight	322.4
XLogP	2.3
Topological Polar Surface Area	90
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	470

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

CAS: 1111556-37-6

CID: 37750349

Formula: C18H18N4O2

MW: 322.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	322.4
XLogP3	2.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	322.14297583
Monoisotopic Mass	322.14297583
Topological Polar Surface Area	90 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	470
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
6430/25	Takinib