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AZD5153 6-hydroxy-2-naphthoic acid

CAT: 0957-S8344-1gSize: 1 gDry Ice: YesHazardous: No
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CAT#:0957-S8344-1gSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1869912-40-2
Synonyms
AZD5153 HNT salt
Target
Epigenetic Reader Domain
Applications
Epigenetics
Smiles
CC1C (=O) N (CCN1CCOC2=CC=C (C=C2) C3CCN (CC3) C4=NN5C (=NN=C5OC) C=C4) C.C1=CC2=C (C=CC (=C2) O) C=C1C (=O) O
Molecular Formula
C25H33N7O3.C11H8O3
Additionnal Information
AZD5153 6-hydroxy-2-naphthoic acid (HNT salt) is a potent, selective, and orally available BET/BRD4 bromodomain inhibitor with pKi of 8.3 for BRD4. AZD5153 inhibits the expression of Nuclear receptor binding SET domain protein 3 (NSD3) target genes. NSD3, via H3K36me2, acts as an epigenetic deregulator to facilitate the expression of oncogenesis-promoting genes.
Storage Conditions
2 years -80 in solvent

Chemical Information

AZD5153 6-Hydroxy-2-naphthoic acid
CAS Number1869912-40-2
PubChem CID118693658
IUPAC Name6-hydroxynaphthalene-2-carboxylic acid;(3R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
Molecular FormulaC36H41N7O6
Molecular Weight667.8
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Heavy Atom Count49
Formal Charge0
Complexity925
SMILES
C[C@@H]1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C.C1=CC2=C(C=CC(=C2)O)C=C1C(=O)O
InChI
InChI=1S/C25H33N7O3.C11H8O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h4-9,18,20H,10-17H2,1-3H3;1-6,12H,(H,13,14)/t18-;/m1./s1
InChIKey
UNZQBHXKCHECEC-GMUIIQOCSA-N
Chemical Structure
2D Structure
2D structure of AZD5153 6-Hydroxy-2-naphthoic acid
CAS: 1869912-40-2
CID: 118693658
Formula: C36H41N7O6
MW: 667.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight667.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Exact Mass667.31183205
Monoisotopic Mass667.31183205
Topological Polar Surface Area146 Ų
Heavy Atom Count49
Formal Charge0
Complexity925
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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