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AZ'6421

CAT: 0013-GTR19221538-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221538-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AZ'6421 is a PROTAC molecule that selectively induces the degradation of estrogen receptor alpha (ERα) . It exhibits potent anti-tumor activity in research settings, showing promise for the study of ERα-driven cancers such as breast cancer in both cellular and animal models.
CAS Number
2361115-35-5
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C[C@@H]1Cc2c ([nH]c3ccccc23) [C@H] (N1CC (C) (C) F) c1c (F) cc (OCCCOCCCOCC (=O) N[C@H] (C (=O) N2C[C@H] (O) C[C@H]2C (=O) NCc2ccc (cc2) -c2scnc2C) C (C) (C) C) cc1F
Molecular Formula
C52H65F3N6O7S
Molecular Weight
975.17
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-[(2S)-2-{2-[3-(3-{3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenoxy}propoxy)propoxy]acetamido}-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
CAS Number2361115-35-5
PubChem CID138693568
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[3-[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]phenoxy]propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC52H65F3N6O7S
Molecular Weight975.2
XLogP7.8
Topological Polar Surface Area187
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Heavy Atom Count69
Formal Charge0
Complexity1660
SMILES
C[C@@H]1CC2=C([C@H](N1CC(C)(C)F)C3=C(C=C(C=C3F)OCCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)F)NC7=CC=CC=C27
InChI
InChI=1S/C52H65F3N6O7S/c1-31-22-38-37-12-8-9-13-41(37)58-45(38)46(61(31)29-52(6,7)55)44-39(53)24-36(25-40(44)54)68-21-11-19-66-18-10-20-67-28-43(63)59-48(51(3,4)5)50(65)60-27-35(62)23-42(60)49(64)56-26-33-14-16-34(17-15-33)47-32(2)57-30-69-47/h8-9,12-17,24-25,30-31,35,42,46,48,58,62H,10-11,18-23,26-29H2,1-7H3,(H,56,64)(H,59,63)/t31-,35-,42+,46-,48-/m1/s1
InChIKey
PMXVLCRRMGVGJX-DXALMRNBSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-{2-[3-(3-{3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenoxy}propoxy)propoxy]acetamido}-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
CAS: 2361115-35-5
CID: 138693568
Formula: C52H65F3N6O7S
MW: 975.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight975.2
XLogP37.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Exact Mass974.45875409
Monoisotopic Mass974.45875409
Topological Polar Surface Area187 Ų
Heavy Atom Count69
Formal Charge0
Complexity1660
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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