Cobimetinib
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
Molecular Identity
Cobimetinib
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
PubChem CID: 16222096
Cobimetinib is a member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of piperidines, a tertiary alcohol, an aromatic amine, an organoiodine compound, a difluorobenzene, a N-acylazetidine and a secondary amino compound. It is a conjugate base of a cobimetinib(1+).
2D Structure
Properties
C21H21F3IN3O2
Molecular Formula
531.30
Molecular Weight
g/mol
531.0631
Exact Mass
Da
3.9
XLogP
Drug-like (Lipinski: < 5)
64.6
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
7
H-Bond Acceptors
624
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Cobimetinib934660-93-2XL518GDC-0973CotellicGDC 0973Xl-518RG7420XL 518RG 7420ER29L26N1XCHEBI:90851DTXSID60239435Methanone, (3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)phenyl)(3-hydroxy-3-((2S)-2-piperidinyl)-1-azetidinyl)-1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Cobimetinib
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