≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
BMS-978587 (IDO-IN-4) is an indoleamine 2,3-dioxygenase 1 ( IDO-1 ) inhibitor, extracted from patent WO2014150677A1, Compound example 1 enantiomer 1.
In Vitro
BMS-978587 (IDO-IN-4) (Compound example 1 enantiomer 1) is a IDO-1 inhibitor in human IDO1/HEK293 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:IDO-1
| Canonical Smiles | CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3CC3C(=O)O)N(CC(C)C)CC(C)C |
|---|---|
| IUPAC Name | (1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid |
| InChIKey | VZYCPKLOYXSKAB-FGZHOGPDSA-N |
| INCHI | 1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1 |
| Isomeric SMILES | CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@H]3C[C@H]3C(=O)O)N(CC(C)C)CC(C)C |
| PubChem CID | 118676157 |
| Molecular Weight | 437.57 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | N-phenylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-phenylureas |
| Alternative Parents | Dialkylarylamines Aniline and substituted anilines Toluenes Cyclopropanecarboxylic acids Ureas Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | N-phenylurea - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Toluene - Cyclopropanecarboxylic acid or derivatives - Cyclopropanecarboxylic acid - Amino acid - Urea - Tertiary amine - Carbonic acid derivative - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Solubility | DMSO : ≥ 100 mg/mL (228.53 mM) |
|---|---|
| Molecular Weight | 437.600 g/mol |
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Exact Mass | 437.268 Da |
| Monoisotopic Mass | 437.268 Da |
| Topological Polar Surface Area | 81.700 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 620.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
