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Gedatolisib (PKI-587)

CAT: 0957-S2628-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S2628-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1197160-78-3
Synonyms
PF-05212384
Target
MTOR
Applications
PI3K/Akt/mTOR
Smiles
CN (C) C1CCN (CC1) C (=O) C2=CC=C (C=C2) NC (=O) NC3=CC=C (C=C3) C4=NC (=NC (=N4) N5CCOCC5) N6CCOCC6
Molecular Formula
C32H41N9O4
Additionnal Information
Gedatolisib (PF-05212384, PKI-587) is a highly potent dual inhibitor of PI3Kα, PI3Kγ and mTOR with IC50 of 0.4 nM, 5.4 nM and 1.6 nM in cell-free assays, respectively. Phase 2.
Storage Conditions
2 years -80 in solvent

Chemical Information

Gedatolisib

Gedatolisib has been used in trials studying the basic science and treatment of Neoplasm, Ovary Cancer, Breast Cancer, Advanced Cancer, and Endometrial Cancer, among others.

CAS Number1197160-78-3
PubChem CID44516953
IUPAC Name1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
Molecular FormulaC32H41N9O4
Molecular Weight615.7
XLogP2.4
Topological Polar Surface Area128
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity913
SMILES
CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6
InChI
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
InChIKey
DWZAEMINVBZMHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gedatolisib
CAS: 1197160-78-3
CID: 44516953
Formula: C32H41N9O4
MW: 615.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight615.7
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass615.32815082
Monoisotopic Mass615.32815082
Topological Polar Surface Area128 Ų
Heavy Atom Count45
Formal Charge0
Complexity913
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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