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ROC-325

CAT: 0498-bs-6701C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6701C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1859141-26-6
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO
Smiles
CC1=CC=C(NCCN(C)CCNC2=CC=NC3=CC(Cl)=CC=C23)C2=C1SC1=CC=CC=C1C2=O
Molecular Formula
C28 H27 Cl N4 O S
Molecular Weight
503.06
InChI
InChI=1S/C28H27ClN4OS/c1-18-7-10-23 (26-27 (34) 21-5-3-4-6-25 (21) 35-28 (18) 26) 32-14-16-33 (2) 15-13-31-22-11-12-30-24-17-19 (29) 8-9-20 (22) 24/h3-12,17,32H,13-16H2,1-2H3, (H,30,31)
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

1-(2-(2-((7-Chloroquinolin-4-yl)amino)ethyl-methylamino)ethylamino)-4-methylthioxanthen-9-one

hydroxychloroquine derivative that inhibits autophagy and has antineoplastic properties

CAS Number1859141-26-6
PubChem CID129626603
IUPAC Name1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one
Molecular FormulaC28H27ClN4OS
Molecular Weight503.1
XLogP7
Topological Polar Surface Area82.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity712
SMILES
CC1=C2C(=C(C=C1)NCCN(C)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)C5=CC=CC=C5S2
InChI
InChI=1S/C28H27ClN4OS/c1-18-7-10-23(26-27(34)21-5-3-4-6-25(21)35-28(18)26)32-14-16-33(2)15-13-31-22-11-12-30-24-17-19(29)8-9-20(22)24/h3-12,17,32H,13-16H2,1-2H3,(H,30,31)
InChIKey
HXUYKEGAEIYPKY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-(2-((7-Chloroquinolin-4-yl)amino)ethyl-methylamino)ethylamino)-4-methylthioxanthen-9-one
CAS: 1859141-26-6
CID: 129626603
Formula: C28H27ClN4OS
MW: 503.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.1
XLogP37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass502.1594104
Monoisotopic Mass502.1594104
Topological Polar Surface Area82.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity712
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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Alternative Products

CatalogName
HY-103706-01ROC-325
464799-01ROC 325
A17031-50ROC-325 50mg
A17031-2ROC-325 2mg
A17031-100ROC-325 100mg
A17031-25ROC-325 25mg
A17031-5ROC-325 5mg
A17031-1ROC-325 1mg

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