DUVELISIB

Search structure
Trade Names:
Synonyms:
Status: Approved (2018)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01EM04
UNII: 610V23S0JI

Structure
InChI Key SJVQHLPISAIATJ-ZDUSSCGKSA-N
Smile C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H17ClN6O
Molecular Weight 416.87
AlogP 4.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 88.49
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase p110-delta subunit inhibitor PubMed
Primary Target
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit delta
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 2-27 - - 81
Enzyme
- 2-27 - - 81

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lymphoma 4 D008223 ClinicalTrials
Lymphoma, Follicular 4 D008224 FDA
Neoplasms 4 D009369 ClinicalTrials
Lymphoma, Follicular 4 D008224 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Lymphoma, T-Cell, Peripheral 2 D016411 ClinicalTrials
Asthma 2 D001249 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Hematologic Neoplasms 2 D019337 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Mycosis Fungoides 1 D009182 ClinicalTrials
Carcinoma, Squamous Cell 1 D002294 ClinicalTrials
Sezary Syndrome 1 D012751 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Lymphoma, Large B-Cell, Diffuse 0 D016403 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
16.07
Respiratory, thoracic and mediastinal disorders
11.22
Injury, poisoning and procedural complications
10.2
Infections and infestations
9.69
General disorders and administration site conditions
9.44
Investigations
7.14
Musculoskeletal and connective tissue disorders
4.85
Skin and subcutaneous tissue disorders
4.85
Nervous system disorders
4.08
Psychiatric disorders
3.32
Blood and lymphatic system disorders
3.06
Cardiac disorders
3.06
Vascular disorders
2.81
Metabolism and nutrition disorders
2.55
Renal and urinary disorders
2.3
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
2.04

Cross References

Resources Reference
CAS NUMBER 1201438-56-3
ChEBI 131169
ChEMBL CHEMBL3039502
DrugBank DB11952
DrugCentral 5296
EPA CompTox DTXSID80152697
FDA SRS 610V23S0JI
Guide to Pharmacology 7795
PubChem 50905713
SureChEMBL SCHEMBL18343557
ZINC ZINC000088346058
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