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BION106

CAT: 0013-GTR19275169-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19275169-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BION106 is a PROTAC degrader targeting dihydrofolate reductase-thymidylate synthase (DHFR-TS) . It exhibits potent antimalarial activity with a Ki value of 2.68 nM against Plasmodium falciparum and a toxicity of 0.2 μM. For mammalian cells, its Ki value exceeds 100 μM and the toxicity is 44.2 μM. BION106 is suitable for antimalarial research.
CAS Number
3077918-44-3
Smiles
C (#N) [C@]1 ([C@H] ([C@H] (C (NC2=C (OC) C=C (C (NCCOCCOCCOCCNC (CCC3=C (OCCCOC=4C (CC) =NC (N) =NC4N) C=CC=C3) =O) =O) C=C2) =O) N[C@H]1CC (C) (C) C) C5=C (F) C (Cl) =CC=C5) C6=C (F) C=C (Cl) C=C6
Molecular Formula
C57H69Cl2F2N9O9
Molecular Weight
1133.13
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[4-[2-[2-[2-[2-[3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CAS Number3077918-44-3
PubChem CID178421213
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[4-[2-[2-[2-[2-[3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
Molecular FormulaC57H69Cl2F2N9O9
Molecular Weight1133.1
XLogP7.5
Topological Polar Surface Area256
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Heavy Atom Count79
Formal Charge0
Complexity1910
SMILES
CCC1=C(C(=NC(=N1)N)N)OCCCOC2=CC=CC=C2CCC(=O)NCCOCCOCCOCCNC(=O)C3=CC(=C(C=C3)NC(=O)[C@H]4[C@@H]([C@@]([C@@H](N4)CC(C)(C)C)(C#N)C5=C(C=C(C=C5)Cl)F)C6=C(C(=CC=C6)Cl)F)OC
InChI
InChI=1S/C57H69Cl2F2N9O9/c1-6-42-51(52(63)70-55(64)68-42)79-24-10-23-78-44-14-8-7-11-35(44)16-20-47(71)65-21-25-75-27-29-77-30-28-76-26-22-66-53(72)36-15-19-43(45(31-36)74-5)67-54(73)50-48(38-12-9-13-40(59)49(38)61)57(34-62,46(69-50)33-56(2,3)4)39-18-17-37(58)32-41(39)60/h7-9,11-15,17-19,31-32,46,48,50,69H,6,10,16,20-30,33H2,1-5H3,(H,65,71)(H,66,72)(H,67,73)(H4,63,64,68,70)/t46-,48-,50+,57-/m0/s1
InChIKey
OGYCDWPQPLDMMD-RVUNVVNYSA-N
Chemical Structure
2D Structure
2D structure of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[4-[2-[2-[2-[2-[3-[2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CAS: 3077918-44-3
CID: 178421213
Formula: C57H69Cl2F2N9O9
MW: 1133.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1133.1
XLogP37.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Exact Mass1131.4563365
Monoisotopic Mass1131.4563365
Topological Polar Surface Area256 Ų
Heavy Atom Count79
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-178728BION106

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