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JQ1-Acid HCl

CAT: 0931-T70702-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70702-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426257-60-4
Target
Others
Related Pathways
Others
Bioactivity
(+) -JQ-1 carboxylic acid is a potent bromodomain and extra terminal domain (BET) inhibitor. (+) -JQ-1 carboxylic has potential to be used as a precursor to synthesize PROTACs and other conjugates.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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
Loading 3D structure...
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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