| CAS Number | 1430844-80-6 |
| Catalog Number | AG009ZV4(AGN-PC-0WH5XI) |
| Chemical Name | 6-[8-[(2-Benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-3-[5-methyl-1-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-1H-pyrazol-4-yl]-2-pyridinecarboxylic acid |
| IUPAC Name | 3-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid |
| InChI | InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45) |
| InChI Key | QCQQONWEDCOTBV-UHFFFAOYSA-N |
| MDL Number | MFCD28044346 |
| Molecular Formula | C38H38N6O3S |
| Molecular Weight | 658.8117 |
| SMILES | O=C(C3=C4C(CCN(C5=NC(C(O)=O)=C(C6=C(C)N(CC7(C8)CC(C9)CC8CC9C7)N=C6)C=C5)C4)=CC=C3)NC2=NC1=CC=CC=C1S2 |
| Synonyms | A-1331852,
A-1331852,
1430844-80-6,
CHEMBL3793424,
SCHEMBL14859048,
BCP18310,
EX-A1061,
BDBM50162797,
s7801,
AKOS030573295,
ZINC205644260,
CS-5565,
HY-19741,
A 1331852,
A16190,
|
| Complexity | 1180 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 658.273g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 658.821g/mol |
| Monoisotopic Mass | 658.273g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 142A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.5 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
|
\N
|
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Hazard statements
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H302-H315-H319-H335
|
|
Packing Group
|
\N
|
|
Precautionary statements
|
P261-P305+P351+P338
|
|
UN Code
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\N
|
Certificate of Analysis
Lot Number