Kobe0065

CAT: 1410-M14485-07Size: 200 mgDry Ice: NoHazardous: No

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CAT#:1410-M14485-07Size:200 mg

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Description

Kobe0065 is a novel and effective small-molecule compound inhibiting Ras–Raf interaction by SBDD.

CAS Number

436133-68-5

Stability

≥ 2 years

Purity

>98% (HPLC)

Weight

449.79

Molecular Formula

C15H11ClF3N5O4S

Notes

Research use only, not for human use.

Receptor

Ras-Raf

Chemical Information

N-(3-Chloro-4-methylphenyl)-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]-hydrazinecarbothioamide

CAS Number	436133-68-5
PubChem CID	3827663
IUPAC Name	1-(3-chloro-4-methylphenyl)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]thiourea
Molecular Formula	C15H11ClF3N5O4S
Molecular Weight	449.8
XLogP	5.5
Topological Polar Surface Area	160
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	29
Formal Charge	0
Complexity	609

SMILES

CC1=C(C=C(C=C1)NC(=S)NNC2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cl

InChI

InChI=1S/C15H11ClF3N5O4S/c1-7-2-3-9(6-10(7)16)20-14(29)22-21-13-11(23(25)26)4-8(15(17,18)19)5-12(13)24(27)28/h2-6,21H,1H3,(H2,20,22,29)

InChIKey

KSJVAYBCXSURMQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 436133-68-5

CID: 3827663

Formula: C15H11ClF3N5O4S

MW: 449.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	449.8
XLogP3	5.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	449.0172372
Monoisotopic Mass	449.0172372
Topological Polar Surface Area	160 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	609
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