SOTORASIB

Search structure
Synonyms:
Status: Approved (2021)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 2B2VM6UC8G

Structure
InChI Key NXQKSXLFSAEQCZ-SFHVURJKSA-N
Smile C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChI
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H30F2N6O3
Molecular Weight 560.61
AlogP 4.48
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 104.45
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR GTPase KRas inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 9.66-7500 - 12200-86000 -
Unclassified protein
- 15.8 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colorectal Neoplasms 3 D015179 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4535757
FDA SRS 2B2VM6UC8G
Guide to Pharmacology 10678
SureChEMBL SCHEMBL20560375
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