VALSPODAR

Search structure
Synonyms:
Status: Phase 3
Entry Type: Protein
Molecule Category: UNKNOWN
UNII: Q7ZP55KF3X

Structure
InChI Key YJDYDFNKCBANTM-QCWCSKBGSA-N
Smile C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChI
InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H111N11O12
Molecular Weight 1214.65
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None

Pharmacology

Action Mechanism of Action Reference
INHIBITOR P-glycoprotein 1 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 8.18
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - 1.53-13.05
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 33.1
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
110-410 22.2-1060 - 134-1300 -
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- - - 27000 50

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Leukemia, Erythroblastic, Acute 3 D004915 ClinicalTrials
Myeloproliferative Disorders 3 D009196 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Neoplasms, Plasma Cell 3 D054219 ClinicalTrials
Leukemia, Myeloid, Acute 3 D015470 ClinicalTrials
Myelodysplastic Syndromes 3 D009190 ClinicalTrials
Leukemia, Basophilic, Acute 3 D015471 ClinicalTrials
Leukemia, Monocytic, Acute 3 D007948 ClinicalTrials
Leukemia, Myelomonocytic, Acute 3 D015479 ClinicalTrials
Leukemia 3 D007938 ClinicalTrials
Multiple Myeloma 3 D009101 ClinicalTrials
Leukemia, Megakaryoblastic, Acute 3 D007947 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials
Carcinoma, Renal Cell 1 D002292 ClinicalTrials
Sarcoma 1 D012509 ClinicalTrials
Kidney Neoplasms 1 D007680 ClinicalTrials
Neoplasm Metastasis 1 D009362 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 121584-18-7
ChEBI 8985
ChEMBL CHEMBL1086218
DrugBank DB11869
FDA SRS Q7ZP55KF3X
KEGG C11213
PubChem 5281884
SureChEMBL SCHEMBL17879
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