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Anticancer agent 131

CAT: 0013-GTR19217701-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217701-01Size:5 mg
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Description
HCT-116-IN-1 is a γ-lactam-fused pyridone derivative that demonstrates anticancer properties, showing significant cytotoxicity against HCT116 cells with an IC50 of 5.59 μM. This compound is used in in vitro research for oncology and drug discovery, serving as a tool to investigate cancer cell biology and potential therapeutic mechanisms.
CAS Number
2864443-47-8
Smiles
O=C1C (C=2C=CC (=CC2) N (=O) =O) =C (C3=CC (Cl) =CC=C3O) C4=C (C (=O) N (C=5C (=CC=CC5C) C) C4) N1C=6C=CC=CC6
Molecular Formula
C33H24ClN3O5
Molecular Weight
578.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Anticancer agent 131
CAS Number2864443-47-8
PubChem CID166070274
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-6-(2,6-dimethylphenyl)-3-(4-nitrophenyl)-1-phenyl-5H-pyrrolo[3,4-b]pyridine-2,7-dione
Molecular FormulaC33H24ClN3O5
Molecular Weight578.0
XLogP5.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count42
Formal Charge0
Complexity1140
SMILES
CC1=C(C(=CC=C1)C)N2CC3=C(C2=O)N(C(=O)C(=C3C4=C(C=CC(=C4)Cl)O)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6
InChI
InChI=1S/C33H24ClN3O5/c1-19-7-6-8-20(2)30(19)35-18-26-29(25-17-22(34)13-16-27(25)38)28(21-11-14-24(15-12-21)37(41)42)32(39)36(31(26)33(35)40)23-9-4-3-5-10-23/h3-17,38H,18H2,1-2H3
InChIKey
BNHZYZSRGAEEKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 131
CAS: 2864443-47-8
CID: 166070274
Formula: C33H24ClN3O5
MW: 578.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.0
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass577.1404486
Monoisotopic Mass577.1404486
Topological Polar Surface Area107 Ų
Heavy Atom Count42
Formal Charge0
Complexity1140
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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