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Anticancer agent 257

CAT: 0931-T204917-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204917-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2891997-46-7
Target
NR4A
Related Pathways
Endocrinology/Hormones
Bioactivity
Anticanceragent 257 (compound of formula (I) ) is an anticancer agent that regulates Nur77 and Nurr1.
Smiles
ClC1=CC=C(C=C1)C=2N=C3C=CC=4NC=CC4N3C2Cl
Molecular Formula
C15H9Cl2N3
Molecular Weight
302.158
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 257
CAS Number2891997-46-7
PubChem CID166473716
IUPAC Name12-chloro-11-(4-chlorophenyl)-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
Molecular FormulaC15H9Cl2N3
Molecular Weight302.2
XLogP5.2
Topological Polar Surface Area33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity359
SMILES
C1=CC(=CC=C1C2=C(N3C4=C(C=CC3=N2)NC=C4)Cl)Cl
InChI
InChI=1S/C15H9Cl2N3/c16-10-3-1-9(2-4-10)14-15(17)20-12-7-8-18-11(12)5-6-13(20)19-14/h1-8,18H
InChIKey
STCPQSIFMMXKMZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 257
CAS: 2891997-46-7
CID: 166473716
Formula: C15H9Cl2N3
MW: 302.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.2
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass301.0173527
Monoisotopic Mass301.0173527
Topological Polar Surface Area33.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity359
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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