AP20187

CAT: 0804-HY-13992-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-13992-02Size:5 mg

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Description

AP20187 (B/B Homodimerizer) is a cell-permeable ligand used to dimerize FK506-binding protein (FKBP) fusion proteins and initiate biological signaling cascades and gene expression or disrupt protein-protein interactions.

CAS Number

195514-80-8

Product Name Alternative

B/B Homodimerizer

UNSPSC

12352005

Target

FKBP

Type

Reference compound

Related Pathways

Apoptosis; Autophagy; Cell Cycle/DNA Damage; Immunology/Inflammation

Applications

Metabolism-protein/nucleotide metabolism

Field of Research

Metabolic Disease

Assay Protocol

https://www.medchemexpress.com/AP20187.html

Purity

99.88

Solubility

DMSO : ≥ 57 mg/mL|Ethanol : ≥ 71.43 mg/mL

Smiles

COC1=C(OC)C=C(CC[C@H](C2=CC=CC(OCC(NCC(CN(C)C)CNC(COC3=CC=CC([C@H](OC([C@H]4N(C([C@@H](CC)C5=CC(OC)=C(OC)C(OC)=C5)=O)CCCC4)=O)CCC6=CC(OC)=C(OC)C=C6)=C3)=O)=O)=C2)OC([C@@H]7CCCCN7C([C@H](C8=CC(OC)=C(OC)C(OC)=C8)CC)=O)=O)C=C1

Molecular Formula

C82H107N5O20

Molecular Weight

1482.75

References & Citations

[1]Ahmed S, et al. Photocleavable dimerizer for the rapid reversal of molecular trap antagonists. J Biol Chem. 2014 Feb 21;289 (8) :4546-52.|[2]Lin W, et al. Oligodendrocyte-specific activation of PERK signaling protects mice against experimental autoimmune encephalomyelitis. J Neurosci. 2013 Apr 3;33 (14) :5980-91.|[3]Haas ME, et al. The Role of Proprotein Convertase Subtilisin/Kexin Type 9 in Nephrotic Syndrome-Associated Hypercholesterolemia. Circulation. 2016 Jul 5;134 (1) :61-72.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

AP20187

AP20187 is a tertiary amino compound that is 2-(aminomethyl)-N,N-dimethylpropane-1,3-diamine in which the primary ammino groups have each been acylated by condensation with the carboxy group of 2-{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy}acetic acid, the hydroxy groups of which have been esterified by condensation with the carboxy group of L-pipecolic acid, the nitrogen of which has been acylated by condensation with (2S)-2-(3,4,5-trimethoxyphenyl)butyric acid. It is a synthetic, cell-permeable ligand that can be used to induce homodimerization of fusion proteins containing the DmrB domain. It has a role as a ligand. It is a carboxylic ester, an aromatic ether, a N-acylpiperidine and a tertiary amino compound.

CAS Number	195514-80-8
PubChem CID	78357784
IUPAC Name	[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[[2-[[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Molecular Formula	C82H107N5O20
Molecular Weight	1482.7
XLogP	12.2
Topological Polar Surface Area	265
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	42
Heavy Atom Count	107
Formal Charge	0
Complexity	2450

SMILES

CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C

InChI

InChI=1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1

InChIKey

NSBGUMKAXUXKGI-BPNHAYRBSA-N

Chemical Structure

2D Structure

CAS: 195514-80-8

CID: 78357784

Formula: C82H107N5O20

MW: 1482.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1482.7
XLogP3	12.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	42
Exact Mass	1481.75094082
Monoisotopic Mass	1481.75094082
Topological Polar Surface Area	265 Å²
Heavy Atom Count	107
Formal Charge	0
Complexity	2450
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
B1274-1	AP20187
A21127-100	AP20187 100mg
A21127-50	AP20187 50mg
A21127-10	AP20187 10mg
A21127-1	AP20187 1mg

AP20187

Chemical Information

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