DOLASTATIN-10

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: EI946JT51X

Structure
InChI Key OFDNQWIFNXBECV-VFSYNPLYSA-N
Smile CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI
InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H68N6O6S
Molecular Weight 785.11
AlogP 5.19
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 21.0
Polar Surface Area 133.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 55.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Tubulin inhibitor PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Structural protein
- 1-1200 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Kidney Neoplasms 2 D007680 ClinicalTrials
Gallbladder Neoplasms 2 D005706 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Myelodysplastic Syndromes 1 D009190 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 67357
ChEMBL CHEMBL39541
DrugBank DB12730
FDA SRS EI946JT51X
SureChEMBL SCHEMBL6423272
ZINC ZINC000095803508
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