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A1874

CAT: 0804-HY-114305-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114305-02Size:10 mg
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Description
A1874 is a nutlin-based (MDM2 ligand) and BRD4-degrading PROTAC with a DC50 of 32 nM (induce BRD4 degradation in cells) . Effective in inhibiting many cancer cell lines proliferation[1].
CAS Number
2064292-12-0
Product Name Alternative
AZD-3363
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/A1874.html
Purity
99.70
Solubility
DMSO : 150 mg/mL (ultrasonic)
Smiles
ClC(C=C1)=CC=C1C2=N[C@H](C3=NN=C(C)N3C4=C2C(C)=C(C)S4)CC(NCCOCCOCCOCCNC(C5=CC(OC)=C(NC([C@H]6[C@H](C7=C(F)C(Cl)=CC=C7)[C@](C8=CC=C(Cl)C=C8F)(C#N)[C@H](CC(C)(C)C)N6)=O)C=C5)=O)=O
Molecular Formula
C58H62Cl3F2N9O7S
Molecular Weight
1173.59
Precautions
H302, H315, H319, H335
References & Citations
[1]Hines J, et al. MDM2-Recruiting PROTAC Offers Superior, Synergistic Antiproliferative Activity via Simultaneous Degradation of BRD4 and Stabilization of p53. Cancer Res. 2019 Jan 1;79 (1) :251-262.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4

Chemical Information

A1874
CAS Number2064292-12-0
PubChem CID124201003
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
Molecular FormulaC58H62Cl3F2N9O7S
Molecular Weight1173.6
XLogP8.9
Topological Polar Surface Area231
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count23
Heavy Atom Count80
Formal Charge0
Complexity2140
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCNC(=O)C4=CC(=C(C=C4)NC(=O)[C@H]5[C@@H]([C@@]([C@@H](N5)CC(C)(C)C)(C#N)C6=C(C=C(C=C6)Cl)F)C7=C(C(=CC=C7)Cl)F)OC)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C58H62Cl3F2N9O7S/c1-32-33(2)80-56-48(32)51(35-11-14-37(59)15-12-35)67-44(53-71-70-34(3)72(53)56)29-47(73)65-19-21-77-23-25-79-26-24-78-22-20-66-54(74)36-13-18-43(45(27-36)76-7)68-55(75)52-49(39-9-8-10-41(61)50(39)63)58(31-64,46(69-52)30-57(4,5)6)40-17-16-38(60)28-42(40)62/h8-18,27-28,44,46,49,52,69H,19-26,29-30H2,1-7H3,(H,65,73)(H,66,74)(H,68,75)/t44-,46-,49-,52+,58-/m0/s1
InChIKey
IPNTVOAQOGRLQB-JJMBTQCASA-N
Chemical Structure
2D Structure
2D structure of A1874
CAS: 2064292-12-0
CID: 124201003
Formula: C58H62Cl3F2N9O7S
MW: 1173.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1173.6
XLogP38.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count23
Exact Mass1171.352656
Monoisotopic Mass1171.352656
Topological Polar Surface Area231 Ų
Heavy Atom Count80
Formal Charge0
Complexity2140
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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A18735-25A1874 25mg
A18735-2A1874 2mg
A18735-10A1874 10mg
A18735-1A1874 1mg
A18735-50A1874 50mg
A18735-5A1874 5mg

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