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Pulrodemstat

CAT: 0931-T39258-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T39258-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1821307-10-1
Target
Histone Demethylase
Related Pathways
Chromatin/Epigenetic
Purity
0.9889
Bioactivity
Pulrodemstat (CC-90011) is an orally active, selective, and highly efficient lysine-specific demethylase-1 (LSD1) inhibitor with anticancer activity. It inhibits HNSCC cell proliferation and migration by triggering apoptosis and inhibiting head and neck squamous cell carcinoma growth.
Smiles
N#CC1=CC=C(C=C1F)C=2N=C(N(C(=O)C2C=3C=CC(OC)=C(F)C3)C)N4CCC(N)CC4
Molecular Formula
C24H23F2N5O2
Molecular Weight
451.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pulrodemstat

Pulrodemstat is a small molecule drug. The usage of the INN stem '-demstat' in the name indicates that Pulrodemstat is a Lysine-specific histone demethylase inhibitor. Pulrodemstat has a monoisotopic molecular weight of 451.18 Da.

CAS Number1821307-10-1
PubChem CID118483201
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
Molecular FormulaC24H23F2N5O2
Molecular Weight451.5
XLogP2.2
Topological Polar Surface Area95
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity860
SMILES
CN1C(=O)C(=C(N=C1N2CCC(CC2)N)C3=CC(=C(C=C3)C#N)F)C4=CC(=C(C=C4)OC)F
InChI
InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKey
NBAIXBAUHIQQGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pulrodemstat
CAS: 1821307-10-1
CID: 118483201
Formula: C24H23F2N5O2
MW: 451.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass451.18198132
Monoisotopic Mass451.18198132
Topological Polar Surface Area95 Ų
Heavy Atom Count33
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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