LURBINECTEDIN

Search structure
Synonyms:
Status: Approved (2020)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01XX69
UNII: 2CN60TN6ZS

Structure
InChI Key YDDMIZRDDREKEP-HWTBNCOESA-N
Smile COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[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/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H44N4O10S
Molecular Weight 784.89
AlogP 4.19
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 164.28
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 56.0

Pharmacology

Action Mechanism of Action Reference
NEGATIVE MODULATOR DNA negative modulator FDA

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Mesothelioma 2 D008654 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Mesothelioma 2 D008654 ClinicalTrials
Leukemia 1 D007938 ClinicalTrials
Endometrial Neoplasms 1 D016889 ClinicalTrials
Carcinoid Tumor 1 D002276 ClinicalTrials
Glioblastoma 1 D005909 ClinicalTrials
Stomach Neoplasms 1 D013274 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 497871-47-3
ChEMBL CHEMBL4297516
DrugBank DB12674
EPA CompTox DTXSID30198065
FDA SRS 2CN60TN6ZS
Guide to Pharmacology 10681
PubChem 57327016
SureChEMBL SCHEMBL16152477
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