GEDATOLISIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 96265TNH2R

Structure
InChI Key DWZAEMINVBZMHQ-UHFFFAOYSA-N
Smile CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
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)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H41N9O4
Molecular Weight 615.74
AlogP 3.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 128.29
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 45.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase class I inhibitor PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 0-3 1 - -
Enzyme Transferase
- 0-6 1 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Endometrial Neoplasms 2 D016889 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 1 D002289 ClinicalTrials
Triple Negative Breast Neoplasms 1 D064726 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL592445
DrugBank DB11896
EPA CompTox DTXSID40152557
FDA SRS 96265TNH2R
Guide to Pharmacology 7940
PDB VL1
SureChEMBL SCHEMBL32393
ZINC ZINC000049757175
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