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22- (4′-py) -JA

CAT: 0013-GTR19230450-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230450-02Size:5 mg
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Description
22- (4′-py) -JA is a semisynthetic junamycin A derivative that demonstrates potent antimetastatic activity, particularly against NSCLC. It functions by inhibiting the AKT/mTOR/p70S6K pathway, thereby suppressing tumor cell invasion, angiogenesis, and the expression of key proteins like MMP-2, MMP-9, HIF-1α, and VEGF in models such as HUVECs.
CAS Number
1178895-15-2
Field of Research
Signal Transduction
Smiles
C (OC (=O) C=1C=CN=CC1) [C@@H]2N3[C@] ([C@]4 (C5=C (C[C@@] ([C@@H]3C#N) (N4C) [H]) C (=O) C (C) =C (OC) C5=O) [H]) (CC6=C2C (=O) C (OC) =C (C) C6=O) [H]
Molecular Formula
C32H30N4O8
Molecular Weight
598.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl pyridine-4-carboxylate
CAS Number1178895-15-2
PubChem CID45268237
IUPAC Name[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl pyridine-4-carboxylate
Molecular FormulaC32H30N4O8
Molecular Weight598.6
XLogP1
Topological Polar Surface Area156
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count44
Formal Charge0
Complexity1570
SMILES
CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@H]2COC(=O)C6=CC=NC=C6)C#N)C(=O)C(=C(C5=O)OC)C)OC
InChI
InChI=1S/C32H30N4O8/c1-14-26(37)17-11-20-25-24-18(27(38)15(2)31(43-5)29(24)40)10-19(35(25)3)21(12-33)36(20)22(23(17)28(39)30(14)42-4)13-44-32(41)16-6-8-34-9-7-16/h6-9,19-22,25H,10-11,13H2,1-5H3/t19-,20-,21-,22-,25-/m0/s1
InChIKey
YXOLSULJJRQFKA-XHVFSLISSA-N
Chemical Structure
2D Structure
2D structure of [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl pyridine-4-carboxylate
CAS: 1178895-15-2
CID: 45268237
Formula: C32H30N4O8
MW: 598.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.6
XLogP31
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass598.20636393
Monoisotopic Mass598.20636393
Topological Polar Surface Area156 Ų
Heavy Atom Count44
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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