AUM-601 hemi-oxalateProduct ingredient for AUM-601
- Name
- AUM-601 hemi-oxalate
- Drug Entry
- AUM-601
AUM-601 is a highly selective pan-TRK(tropomyosin receptor kinase). It is currently being investigated in clinical trials for the treatment of cancer.
- Accession Number
- DBSALT003386
- Structure
Structure for AUM-601 hemi-oxalate (DBSALT003386)
- Synonyms
- (R,E)-3-(5-(2-(2,5-difluorophenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-1-(piperazin-1-yl)prop-2-en-1-on hemi-oxalate / 2-Propen-1-one, 3-[5-[(2R)-2-(2,5-difluorophenyl)-1-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-(1-piperazinyl)-, ethanedioate (2:1), (2E)- / AUM601 hemi-oxalate / CHC2014 hemi-oxalate / NOV1601 hemi-oxalate
- UNII
- P3TD57J553
- CAS Number
- 2750540-45-3
- Weight
- Average: 967.0
Monoisotopic: 966.39124003 - Chemical Formula
- C48H50F4N12O6
- InChI Key
- DPNVCCBHFZONIN-KUTDAMNUSA-N
- InChI
- InChI=1S/2C23H24F2N6O.C2H2O4/c2*24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29;3-1(4)2(5)6/h2*3-7,11,14-15,20,26H,1-2,8-10,12-13H2;(H,3,4)(H,5,6)/b2*6-3+;/t2*20-;/m11./s1
- IUPAC Name
- bis((2E)-3-{5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl}-1-(piperazin-1-yl)prop-2-en-1-one); oxalic acid
- SMILES
- OC(=O)C(O)=O.FC1=CC=C(F)C(=C1)[C@H]1CCCN1C1=NC2=C(\C=C\C(=O)N3CCNCC3)C=NN2C=C1.FC1=CC=C(F)C(=C1)[C@H]1CCCN1C1=NC2=C(\C=C\C(=O)N3CCNCC3)C=NN2C=C1
- External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.1 Chemaxon pKa (Strongest Basic) 7.82 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 65.77 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 130.15 m3·mol-1 Chemaxon Polarizability 45.48 Å3 Chemaxon Number of Rings 10 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon