CPI 613

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: E76113IR49

Structure
InChI Key ZYRLHJIMTROTBO-UHFFFAOYSA-N
Smile O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChI
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28O2S2
Molecular Weight 388.6
AlogP 6.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 37.3
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 26.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Pancreatic Neoplasms 3 D010190 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Carcinoma, Pancreatic Ductal 2 D021441 ClinicalTrials
Lymphoma, Non-Hodgkin 2 D008228 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Myelodysplastic Syndromes 2 D009190 ClinicalTrials
Sarcoma 1 D012509 ClinicalTrials
Biliary Tract Neoplasms 1 D001661 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL3186849
DrugBank DB12109
FDA SRS E76113IR49
SureChEMBL SCHEMBL1062218
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