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6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid

HCID 11699447
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Basic informationNames & identifiersPropertiesChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
893397-44-9
Standard SMILES
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1
InChIKey
LILGMDXLRPEBNH-HFZDXXHNSA-N
Molecular formula
C26H19Cl2N5O4
Average molar mass
536.4 g/mol
Monoisotopic mass
535.0814095

Names & identifiers

Preferred name
6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid
IUPAC
6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylic acid
English name
BMS-688521
Molecular formula
C26H19Cl2N5O4
Molecular weight
536.37

Names & synonyms

BMS-688521893397-44-9BMS 688521N4LDS4H73CCHEMBL10987266-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid3-Pyridinecarboxylic acid, 6-((5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro(4.4)non-7-yl)-6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic Acid6-[(5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]-3-pyridinecarboxylic acid6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]pyridine-3-carboxylic acidUNII-N4LDS4H73C6-[(5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]nicotinic acid
Show more names
BMS688521,BMS 688521BMS-688521, 10 mM in DMSOLILGMDXLRPEBNH-HFZDXXHNSA-N6-[(5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4,4]non-7-yl]-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]-
BJZorb1707534SCHEMBL5259700DTXSID101352546TKB39744BDBM50318220EX-A14472AKOS015994664

Database identifiers

CAS
893397-44-9
PubChem CID
11699447
DTXSID
DTXSID101352546
ChEMBL
CHEMBL1098726
UNII
N4LDS4H73C

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
118 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
4
Heavy atoms
37
Formal charge
0
Complexity
971

Physicochemical properties

Boiling point
780.4 · 780.4±70.0 °C(Predicted)
Density
1.6 · 1.60±0.1 g/cm3(Predicted)
storage temp.
-20 °C · Store at -20°C
solubility
Soluble in DMSO
form
Solid
pka
2.87 · 2.87±0.10(Predicted)
color
White to light yellow
FDA UNII
4 LDS4H73C · N4LDS4H73C

Chemistry & industry

Applications · 1 item

UsesBMS-688521 is a highly potent, orally active inhibitor of the LFA-1/ICAM interaction, with an IC50 of 2.5 nM in the adhesion assay and an IC50 of 60 nM in the MLR assay. BMS-688521 is efficacious in a mouse allergic eosinophilic lung inflammation model[1].

Suppliers13 total

Aladdin Scientific[email protected]
United Life Science020-82099279 18988968278 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
风咏生物(AbMole)021-10000000 13000000000 · [email protected]
BOC Sciences16314854226 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
北京索莱宝科技有限公司17801761073 18101056239 · [email protected]

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Compound notes

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