BMS-962212   Click here for help

GtoPdb Ligand ID: 9884

Synonyms: BMS962212 | compound 55 [PMID: 29077405]
Compound class: Synthetic organic
Comment: BMS-962212 is a reversible, direct, and highly selective small molecule inhibitor of the serine protease FXIa [2].
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 153.34
Molecular weight 658.19
XLogP 2.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CN1CCN(C(=O)C1)c1cccc2c1CCN(C2C(=O)Nc1ccc(cc1)C(=O)O)C(=O)C=Cc1c(F)c(Cl)ccc1n1cnnn1
Isomeric SMILES CN1CCN(C(=O)C1)c1cccc2c1CCN([C@@H]2C(=O)Nc1ccc(cc1)C(=O)O)C(=O)/C=C/c1c(F)c(Cl)ccc1n1cnnn1
InChI InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1
InChI Key WYFCZWSWFGJODV-MIANJLSGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
Synonyms Click here for help
BMS962212 | compound 55 [PMID: 29077405]
Database Links Click here for help
GtoPdb PubChem SID 363894178
PubChem CID 71548883
Search Google for chemical match using the InChIKey WYFCZWSWFGJODV-MIANJLSGSA-N
Search Google for chemicals with the same backbone WYFCZWSWFGJODV
UniChem Compound Search for chemical match using the InChIKey WYFCZWSWFGJODV-MIANJLSGSA-N
UniChem Connectivity Search for chemical match using the InChIKey WYFCZWSWFGJODV-MIANJLSGSA-N