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Brivanib Alaninate (BMS-582664)

CAT: 1568-C07551-50mgSize: 50 mgDry Ice: YesHazardous: No
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CAT#:1568-C07551-50mgSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
649735-63-7
Target
FGFR
Applications
Protein Tyrosine Kinase
Smiles
CC1=CC2=C (N1) C=CC (=C2F) OC3=NC=NN4C3=C (C (=C4) OCC (C) OC (=O) C (C) N) C
Molecular Formula
C22H24FN5O4
Additionnal Information
Brivanib alaninate (BMS-582664) is the prodrug of BMS-540215, an ATP-competitive inhibitor against VEGFR2 with IC50 of 25 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

Brivanib Alaninate

Brivanib alaninate is a carboxylic ester resulting from the formal condensation of the carboxy group of L-alanine with the hydroxy group of brivanib. It is a prodrug of brivanib (BMS-540215), a potent oral dual inhibitor of VEGFR-2 and FGFR-1 (IC50 of 25 nM and 148 nM, respectively) and was in development for the treatment of hepatocellular and colon carcinomas. It has a role as an antineoplastic agent, an angiogenesis inhibitor, a prodrug, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a fibroblast growth factor receptor antagonist and an apoptosis inducer. It is a fluoroindole, a carboxylic ester, an aromatic ether, a diether, a L-alanine derivative and a pyrrolotriazine. It is functionally related to a brivanib.

CAS Number649735-63-7
PubChem CID11154925
IUPAC Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate
Molecular FormulaC22H24FN5O4
Molecular Weight441.5
XLogP3.1
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity660
SMILES
CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)OC(=O)[C@H](C)N)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
InChIKey
LTEJRLHKIYCEOX-OCCSQVGLSA-N
Chemical Structure
2D Structure
2D structure of Brivanib Alaninate
CAS: 649735-63-7
CID: 11154925
Formula: C22H24FN5O4
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass441.18123243
Monoisotopic Mass441.18123243
Topological Polar Surface Area117 Ų
Heavy Atom Count32
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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