Kobe2602

CAT: 1410-M14540-01Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No

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CAT#:1410-M14540-01Size:1 mL x 10 mM in DMSO

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

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Description

Kobe2602 is a novel and effective small-molecule compound inhibiting Ras–Raf interaction by SBDD.

CAS Number

454453-49-7

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

419.31

Molecular Formula

C14H9F4N5O4S

Notes

Research use only, not for human use.

Receptor

Ras-Raf

Chemical Information

Kobe2602

CAS Number	454453-49-7
PubChem CID	3827738
IUPAC Name	1-[2,6-dinitro-4-(trifluoromethyl)anilino]-3-(4-fluorophenyl)thiourea
Molecular Formula	C14H9F4N5O4S
Molecular Weight	419.31
XLogP	4.6
Topological Polar Surface Area	160
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	28
Formal Charge	0
Complexity	568

SMILES

C1=CC(=CC=C1NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])F

InChI

InChI=1S/C14H9F4N5O4S/c15-8-1-3-9(4-2-8)19-13(28)21-20-12-10(22(24)25)5-7(14(16,17)18)6-11(12)23(26)27/h1-6,20H,(H2,19,21,28)

InChIKey

NNPBSITXCGPXJC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 454453-49-7

CID: 3827738

Formula: C14H9F4N5O4S

MW: 419.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	419.31
XLogP3	4.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	419.03113761
Monoisotopic Mass	419.03113761
Topological Polar Surface Area	160 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	568
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