ATX inhibitor 21

CAT: 0931-T63510-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T63510-01Size:25 mg

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

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CAS Number

2691936-89-5

Target

Others, PDE

Related Pathways

Metabolism, Others

Bioactivity

ATX inhibitor 21 is a potent inhibitor of ATX (IC50: 3490 nM) .

Smiles

C(N/N=C/C1=CC(F)=C(F)C=C1)(=O)C=2C=3C(N(CC)C2)=CC=C(C3)C4=NC(CN5CCOCC5)=CS4

Molecular Formula

C26H25F2N5O2S

Molecular Weight

509.57

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

ATX inhibitor 21

CAS Number	2691936-89-5
PubChem CID	162666376
IUPAC Name	N-[(E)-(3,4-difluorophenyl)methylideneamino]-1-ethyl-5-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
Molecular Formula	C26H25F2N5O2S
Molecular Weight	509.6
XLogP	3.6
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	36
Formal Charge	0
Complexity	773

SMILES

CCN1C=C(C2=C1C=CC(=C2)C3=NC(=CS3)CN4CCOCC4)C(=O)N/N=C/C5=CC(=C(C=C5)F)F

InChI

InChI=1S/C26H25F2N5O2S/c1-2-33-15-21(25(34)31-29-13-17-3-5-22(27)23(28)11-17)20-12-18(4-6-24(20)33)26-30-19(16-36-26)14-32-7-9-35-10-8-32/h3-6,11-13,15-16H,2,7-10,14H2,1H3,(H,31,34)/b29-13+

InChIKey

NPTOKIVGOZHQKA-VFLNYLIXSA-N

Chemical Structure

2D Structure

CAS: 2691936-89-5

CID: 162666376

Formula: C26H25F2N5O2S

MW: 509.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	509.6
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	509.16970255
Monoisotopic Mass	509.16970255
Topological Polar Surface Area	100 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	773
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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ATX inhibitor 21

Chemical Information

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