| CAS Number | 1627929-55-8 |
| Catalog Number | AG01EO5F(AGN-PC-3H4679) |
| Chemical Name | PLX51107 |
| IUPAC Name | 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid |
| InChI | InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1 |
| InChI Key | AMSUHYUVOVCWTP-INIZCTEOSA-N |
| MDL Number | MFCD31657388 |
| Molecular Formula | C26H22N4O3 |
| Molecular Weight | 438.4779 |
| SMILES | CC1=NOC(=C1C=1C=C2C(=NC1)C(=CN2[C@@H](C)C2=NC=CC=C2)C2=CC=C(C(=O)O)C=C2)C |
| Synonyms | PLX51107,
1627929-55-8,
(S)-4-(6-(3,5-dimethylisoxazol-4-yl)-1-(1-(pyridin-2-yl)ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)benzoic acid,
4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid,
PLX 51107,
PLX-51107,
SCHEMBL16085681,
AMSUHYUVOVCWTP-INIZCTEOSA-N,
EX-A1824,
HY-111422,
CS-0040568,
4-[6-(3,5-dimethylisoxazol-4-yl)-1-[(1S)-1-(2-pyridyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid,
6JF,
ACN-055557,
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| Complexity | 684 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 438.169g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 438.487g/mol |
| Monoisotopic Mass | 438.169g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 94A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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