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SIM1 , CAS No.S613585, Inhibitor of bromodomain containing 2

Item Number

S613585

Grouped product items
SKU	Size	Availability	Price	Qty
S613585-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$340.90
S613585-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,187.90

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Basic Description

Synonyms	compound 3
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of bromodomain containing 2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

IUPAC Name	N,N'-(11-((2-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)- 3,3-dimethyl-1-oxobutan-2-yl)amino)-2-oxoethoxy)methyl)-11-methyl-3,6,9,13,16,19- hexaoxahenicosane-1,21-diyl)bis(2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2- f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamide)
INCHI	InChI=1S/C79H98Cl2N14O13S3/c1-46-49(4)110-76-66(46)68(54-16-20-57(80)21-17-54)86-60(72-91-89-51(6)94(72)76)37-63(97)82-24-26-102-28-30-104-32-34-106-42-79(11,44-108-41-65(99)88-71(78(8,9)10)75(101)93-40-59(96)36-62(93)74(100)84-39-53-12-14-56(15-13-53)70-48(3)85-45-109-70)43-107-35-33-105-31-29-103-27-25-83-64(98)38-61-73-92-90-52(7)95(73)77-67(47(2)50(5)111-77)69(87-61)55-18-22-58(81)23-19-55/h12-23,45,59-62,71,96H,24-44H2,1-11H3,(H,82,97)(H,83,98)(H,84,100)(H,88,99)/t59-,60+,61+,62+,71-/m1/s1
InChi Key	RARNTROXRCXFHV-CMRSQZKGSA-N
Canonical SMILES	O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)COCC(COCCOCCOCCNC(=O)C[C@H]1c2n(c3c(C(=N1)c1ccc(cc1)Cl)c(c(s3)C)C)c(nn2)C)(COCCOCCOCCNC(=O)C[C@H]1c2n(c3c(C(=N1)c1ccc(cc1)Cl)c(c(s3)C)C)c(nn2)C)C)C(=O)NCc1ccc(cc1)c1c(ncs1)C
PubChem CID	156022820

PubChem CID	156022820

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1. Imaide S, Riching KM, Makukhin N, Vetma V, Whitworth C, Hughes SJ, Trainor N, Mahan SD, Murphy N, Cowan AD et al.. (2021) Trivalent PROTACs enhance protein degradation via combined avidity and cooperativity.. Nat Chem Biol, 17 (11): (1157-1167). [PMID:34675414]

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