Synonyms:
Status: Approved (1990)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01DB06
UNII: ZRP63D75JW

Structure

InChI Key XDXDZDZNSLXDNA-TZNDIEGXSA-N
Smile CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChI
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27NO9
Molecular Weight 497.5
AlogP 1.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 176.61
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 36.0

Experimental and Estimated Properties

Property Name Value Unit Method
log P (octanol-water) 2.100 - EST
Atmospheric OH Rate Constant 1.34E-10 cm3/molecule-sec EST

Metabolites

visNetwork

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Myelomonocytic, Chronic 3 D015477 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Leukemia, Monocytic, Acute 3 D007948 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Leukemia, Promyelocytic, Acute 3 D015473 ClinicalTrials
Myelodysplastic Syndromes 3 D009190 ClinicalTrials
Leukemia 3 D007938 ClinicalTrials
Lymphoma 3 D008223 ClinicalTrials
Multiple Myeloma 3 D009101 ClinicalTrials
Anemia, Refractory 3 D000753 ClinicalTrials
Lymphoma, Non-Hodgkin 3 D008228 ClinicalTrials
Leukemia, Erythroblastic, Acute 3 D004915 ClinicalTrials
Sarcoma 3 D012509 ClinicalTrials
Leukemia, Erythroblastic, Acute 3 D004915 ClinicalTrials
Leukemia, Myelomonocytic, Acute 3 D015479 ClinicalTrials
Myeloproliferative Disorders 3 D009196 ClinicalTrials
Leukemia, Megakaryoblastic, Acute 3 D007947 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Anemia, Refractory, with Excess of Blasts 3 D000754 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 3 D054198 ClinicalTrials
Myeloproliferative Disorders 3 D009196 ClinicalTrials
Liver Neoplasms 2 D008113 ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL Positive 2 D015464 ClinicalTrials
Blast Crisis 2 D001752 ClinicalTrials
Neutropenia 2 D009503 ClinicalTrials
Carcinoma, Hepatocellular 2 D006528 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 58957-92-9
ChEBI 42068
ChEMBL CHEMBL1117
DrugBank DB01177
DrugCentral 1414
EPA CompTox DTXSID7023142
FDA SRS ZRP63D75JW
Human Metabolome Database HMDB0015308
Guide to Pharmacology 7083
PDB DM5
PharmGKB PA449961
PubChem 42890
SureChEMBL SCHEMBL3750
ZINC ZINC000003920266