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Bavdegalutamide (ARV-110)

CAT: 1568-C12351-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAT#:1568-C12351-25mgSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2222112-77-6
Target
Androgen Receptor
Applications
Endocrinology & Hormones
Smiles
FC1=CC2=C (C=C1N3CCN (CC3) CC4CCN (CC4) C5=NN=C (C=C5) C (=O) NC6CCC (CC6) OC7=CC=C (C#N) C (=C7) Cl) C (=O) N (C8CCC (=O) NC8=O) C2=O
Molecular Formula
C41H43ClFN9O6
Additionnal Information
Bavdegalutamide (ARV-110) is an orally bioavailable, specific androgen receptor (AR) PROTAC degrader that leads to ubiquitination and degradation of AR. ARV-110 completely degrades androgen receptor (AR) in all cell lines tested with DC50 of < 1 nM. ARV-110 can be used for the research of prostate cancer.
Storage Conditions
3 years -20°C powder

Chemical Information

Bavdegalutamide

Bavdegalutamide is under investigation in clinical trial NCT03888612 (Trial of ARV-110 in Patients With Metastatic Castration Resistant Prostate Cancer).

CAS Number2222112-77-6
PubChem CID134414307
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxamide
Molecular FormulaC41H43ClFN9O6
Molecular Weight812.3
XLogP3.9
Topological Polar Surface Area181
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count58
Formal Charge0
Complexity1590
SMILES
C1CC(CCC1NC(=O)C2=NN=C(C=C2)N3CCC(CC3)CN4CCN(CC4)C5=C(C=C6C(=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)F)OC8=CC(=C(C=C8)C#N)Cl
InChI
InChI=1S/C41H43ClFN9O6/c42-31-19-28(4-1-25(31)22-44)58-27-5-2-26(3-6-27)45-38(54)33-7-9-36(48-47-33)51-13-11-24(12-14-51)23-49-15-17-50(18-16-49)35-21-30-29(20-32(35)43)40(56)52(41(30)57)34-8-10-37(53)46-39(34)55/h1,4,7,9,19-21,24,26-27,34H,2-3,5-6,8,10-18,23H2,(H,45,54)(H,46,53,55)
InChIKey
CLCTZVRHDOAUGJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bavdegalutamide
CAS: 2222112-77-6
CID: 134414307
Formula: C41H43ClFN9O6
MW: 812.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight812.3
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass811.3008860
Monoisotopic Mass811.3008860
Topological Polar Surface Area181 Ų
Heavy Atom Count58
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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