brivanib alinate   

GtoPdb Ligand ID: 8097

Synonyms: BMS-582664 | BMS582664
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 116.76
Molecular weight 441.18
XLogP 4.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(OC(=O)C(N)C)COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C
Isomeric SMILES C[C@@H](OC(=O)[C@@H](N)C)COc1cn2c(c1C)c(ncn2)Oc1ccc2c(c1F)cc([nH]2)C
InChI InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
InChI Key LTEJRLHKIYCEOX-OCCSQVGLSA-N
Classification
Compound class Synthetic organic
Is prodrug? Yes
Active form brivanib
IUPAC Name
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[5,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate
International Nonproprietary Names
INN number INN
8879 brivanib alaninate
Synonyms
BMS-582664 | BMS582664
Database Links
CAS Registry No. 649735-63-7
ChEMBL Ligand CHEMBL270995
GtoPdb PubChem SID 249565777
PubChem CID 11154925
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Wikipedia Brivanib alaninate