TRABECTEDIN

Search structure
Trade Names:
Synonyms:
Status: Approved (2015)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01CX01
UNII: ID0YZQ2TCP

Structure
InChI Key PKVRCIRHQMSYJX-PYDRXBSSSA-N
Smile COc1cc2c(cc1O)CCN[C@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H](O)[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)N3C)OCO4
InChI
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23+,29+,30+,36-,37-,39+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H43N3O11S
Molecular Weight 761.85
AlogP 3.41
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 168.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 54.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR DNA inhibitor DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Liposarcoma 4 D008080 ClinicalTrials
Sarcoma 3 D012509 ClinicalTrials
Sarcoma 3 D012509 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Soft Tissue Neoplasms 2 D012983 ClinicalTrials
Liposarcoma, Myxoid 2 D018208 ClinicalTrials
Hereditary Breast and Ovarian Cancer Syndrome 2 D061325 ClinicalTrials
Meningioma 2 D008579 ClinicalTrials
Mesothelioma 2 D008654 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Chondrosarcoma, Mesenchymal 2 D018211 ClinicalTrials
Peritoneal Neoplasms 2 D010534 ClinicalTrials
Fallopian Tube Neoplasms 2 D005185 ClinicalTrials
Mesothelioma 2 D008654 ClinicalTrials
Endocrine Gland Neoplasms 2 D004701 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials
Sarcoma, Ewing 1 D012512 ClinicalTrials

Related Entries

MCS

Scaffolds

Side Effects from Label

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Investigations
19.82
General disorders and administration site conditions
13.64
Blood and lymphatic system disorders
13.0
Injury, poisoning and procedural complications
6.85
Gastrointestinal disorders
6.76
Hepatobiliary disorders
4.52
Respiratory, thoracic and mediastinal disorders
4.49
Infections and infestations
4.4
Cardiac disorders
4.2
Vascular disorders
3.83
Metabolism and nutrition disorders
3.74
Musculoskeletal and connective tissue disorders
3.57
Renal and urinary disorders
2.24
Skin and subcutaneous tissue disorders
2.16

Cross References

Resources Reference
CAS NUMBER 114899-77-3
ChEBI 84050
ChEMBL CHEMBL450449
DrugBank DB05109
DrugCentral 4633
EPA CompTox DTXSID2046880
FDA SRS ID0YZQ2TCP
Human Metabolome Database HMDB0015609
Guide to Pharmacology 2774
PDB ECT
PharmGKB PA165958349
PubChem 108150
SureChEMBL SCHEMBL12119916
ZINC ZINC000150338708
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