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IHMT-PI3Kδ-372

CAT: 0804-HY-131910-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131910-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
IHMT-PI3Kδ-372 is a potent and selective PI3Kδ inhibitor with an IC50 of 14 nM. IHMT-PI3Kδ-372 shows high selectivity over other class I PI3Ks (56～83 fold) and other protein kinases. IHMT-PI3Kδ-372 can be uesd for chronic obstructive pulmonary disease (COPD) research[1].
CAS Number
2429889-61-0
UNSPSC
12352005
Target
Cytochrome P450; PI3K
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; PI3K/Akt/mTOR
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/ihmt-pi3kδ-372.html
Concentration
10mM
Purity
99.69
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
O=C1N(C2CC2)C([C@@H](N3N=C(C4=CC=C(OC)C(F)=C4)C5=C(N)N=CN=C53)CC)=NC6=C1C(F)=CC=C6
Molecular Formula
C26H23F2N7O2
Molecular Weight
503.50
References & Citations
[1]Feng Li, et al. Discovery of (S) -2- (1- (4-Amino-3- (3-fluoro-4-methoxyphenyl) -1 H-pyrazolo[3,4- d]pyrimidin-1-yl) propyl) -3-cyclopropyl-5-fluoroquinazolin-4 (3 H) -one (IHMT-PI3Kδ-372) as a Potent and Selective PI3Kδ Inhibitor for the Treatment of Chronic Obstructive Pulmonary Disease. J Med Chem. 2020 Nov 25;63 (22) :13973-13993.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CYP2; CYP3; PI3Kδ

Chemical Information

IHMT-PI3Kdelta-372 S-isomer
CAS Number2429889-61-0
PubChem CID146635413
IUPAC Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
Molecular FormulaC26H23F2N7O2
Molecular Weight503.5
XLogP3.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity891
SMILES
CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3CC3)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC)F)N
InChI
InChI=1S/C26H23F2N7O2/c1-3-18(24-32-17-6-4-5-15(27)20(17)26(36)34(24)14-8-9-14)35-25-21(23(29)30-12-31-25)22(33-35)13-7-10-19(37-2)16(28)11-13/h4-7,10-12,14,18H,3,8-9H2,1-2H3,(H2,29,30,31)/t18-/m0/s1
InChIKey
HTUBTEAYSCSTIY-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of IHMT-PI3Kdelta-372 S-isomer
CAS: 2429889-61-0
CID: 146635413
Formula: C26H23F2N7O2
MW: 503.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass503.18812933
Monoisotopic Mass503.18812933
Topological Polar Surface Area112 Ų
Heavy Atom Count37
Formal Charge0
Complexity891
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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