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AZD9496

CAT: 0498-bs-7101C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-7101C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1639042-08-2
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO, not in water
Smiles
C[C@@H]1CC2=C(NC3=CC=CC=C32)[C@@H](C2C(F)=CC(=CC=2F)/C=C/C(O)=O)N1CC(C)(C)F
Molecular Formula
C25 H25 F3 N2 O2
Molecular Weight
442.47
InChI
InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20 (16) 29-23 (17) 24 (30 (14) 13-25 (2,3) 28) 22-18 (26) 11-15 (12-19 (22) 27) 8-9-21 (31) 32/h4-9,11-12,14,24,29H,10,13H2,1-3H3, (H,31,32) /b9-8+/t14-,24-/m1/s1
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

Azd-9496

AZD-9496 is under investigation in clinical trial NCT02248090 (AZD9496 First Time in Patients Ascending Dose Study).

CAS Number1639042-08-2
PubChem CID86287635
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
Molecular FormulaC25H25F3N2O2
Molecular Weight442.5
XLogP2.9
Topological Polar Surface Area56.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity705
SMILES
C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)/C=C/C(=O)O)F)NC4=CC=CC=C24
InChI
InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
InChIKey
DFBDRVGWBHBJNR-BBNFHIFMSA-N
Chemical Structure
2D Structure
2D structure of Azd-9496
CAS: 1639042-08-2
CID: 86287635
Formula: C25H25F3N2O2
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass442.18681253
Monoisotopic Mass442.18681253
Topological Polar Surface Area56.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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