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Methyl streptonigrin

CAT: 0804-HY-123380Size: InquireDry Ice: NoHazardous: No
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CAS Number
3398-48-9
UNSPSC Description
Methyl streptonigrin (Methyl bruneomycin) is a derivative of streptonigrin. Methyl streptonigrin has anti-tumor activity[1].
Target Antigen
Drug Derivative
Type
Reference compound
Related Pathways
Others
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/methyl-streptonigrin.html
Smiles
COC1=C(C=CC(C2=C(C(C3=NC4=C(C=C3)C(C(OC)=C(C4=O)N)=O)=NC(C(OC)=O)=C2C)N)=C1O)OC
Molecular Weight
520.49
References & Citations
[1]Kremer WB, et al. Biochemical effects of the methyl ester of streptonigrin. Biochem Pharmacol. 1966 Aug;15(8):1111-8.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

Methyl 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-2-pyridinecarboxylate

Methyl streptonigrin is an organic molecular entity.

CAS Number3398-48-9
PubChem CID18834
IUPAC Namemethyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylate
Molecular FormulaC26H24N4O8
Molecular Weight520.5
XLogP2.1
Topological Polar Surface Area186
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity960
SMILES
CC1=C(C(=C(N=C1C(=O)OC)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O
InChI
InChI=1S/C26H24N4O8/c1-10-15(11-7-9-14(35-2)24(36-3)21(11)31)16(27)20(30-18(10)26(34)38-5)13-8-6-12-19(29-13)23(33)17(28)25(37-4)22(12)32/h6-9,31H,27-28H2,1-5H3
InChIKey
HKZHTIOXLTVSKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methyl-2-pyridinecarboxylate
CAS: 3398-48-9
CID: 18834
Formula: C26H24N4O8
MW: 520.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.5
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass520.15941374
Monoisotopic Mass520.15941374
Topological Polar Surface Area186 Ų
Heavy Atom Count38
Formal Charge0
Complexity960
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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