AFATINIB DIMALEATE

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Trade Names:
Synonyms:
Status: Approved (2013)
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: V1T5K7RZ0B

Structure
InChI Key USNRYVNRPYXCSP-JUGPPOIOSA-N
Smile CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C24H25ClFN5O3.2C4H4O4/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15;2*5-3(6)1-2-4(7)8/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29);2*1-2H,(H,5,6)(H,7,8)/b4-3+;2*2-1-/t16-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H33ClFN5O11
Molecular Weight 718.09
AlogP 4.39
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 88.61
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Epidermal growth factor receptor erbB1 inhibitor DailyMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Myeloma 2 D009101 ClinicalTrials

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Gastrointestinal disorders
20.27
Skin and subcutaneous tissue disorders
13.91
General disorders and administration site conditions
9.25
Respiratory, thoracic and mediastinal disorders
7.68
Neoplasms benign, malignant and unspecified (incl cysts and polyps)
5.89
Nervous system disorders
5.84
Infections and infestations
5.61
Metabolism and nutrition disorders
5.53
Vascular disorders
4.23
Investigations
3.34
Cardiac disorders
2.89
Musculoskeletal and connective tissue disorders
2.67
Injury, poisoning and procedural complications
2.44
Psychiatric disorders
2.13

Cross References

Resources Reference
ChEBI 76003
ChEMBL CHEMBL2105712
FDA SRS V1T5K7RZ0B
Guide to Pharmacology 5667
KEGG D09724
PDB 0WM
PubChem 15606394
SureChEMBL SCHEMBL17764192
ZINC ZINC03976838
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