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JQ1-Acid HCl

CAT: 0013-GTR19209154-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209154-01Size:25 mg
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Description
(+) -JQ-1 carboxylic acid is a potent BET bromodomain inhibitor widely used in biochemical and cellular assays to study epigenetic regulation. It serves as a key precursor for constructing PROTACs and bioconjugates, enabling targeted protein degradation and mechanistic research in oncology and inflammation.
CAS Number
1426257-60-4
Smiles
Cl.Cc1nnc2[C@H] (CC (O) =O) N=C (c3c (C) c (C) sc3-n12) c1ccc (Cl) cc1
Molecular Formula
C19H18Cl2N4O2S
Molecular Weight
437.339
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-6-(carboxymethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine hydrochloride
CAS Number1426257-60-4
PubChem CID90301146
IUPAC Name2-[(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]acetic acid;hydrochloride
Molecular FormulaC19H18Cl2N4O2S
Molecular Weight437.3
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity613
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)O)C4=CC=C(C=C4)Cl)C.Cl
InChI
InChI=1S/C19H17ClN4O2S.ClH/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19;/h4-7,14H,8H2,1-3H3,(H,25,26);1H/t14-;/m0./s1
InChIKey
GCUJFTPXPIYPFM-UQKRIMTDSA-N
Chemical Structure
2D Structure
2D structure of (S)-6-(carboxymethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine hydrochloride
CAS: 1426257-60-4
CID: 90301146
Formula: C19H18Cl2N4O2S
MW: 437.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass436.0527524
Monoisotopic Mass436.0527524
Topological Polar Surface Area109 Ų
Heavy Atom Count28
Formal Charge0
Complexity613
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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