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milvexian , Coagulation factor XI inhibitor, CAS No.1802425-99-5, Coagulation factor XI inhibitor
Basic Description
Synonyms
1802425-99-5 | BMS986177 | BMS-986177 | Milvexian [USAN] | AKOS040757038 | Milvexian | WHO 11401 | (9R,13S)-13-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-3-(difluoromethyl)-9-methyl-3,4,7,15-tetraazatricyclo[12
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Coagulation factor XI inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Macrolactams
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Macrolactams
Alternative Parents
Phenylpyrimidines Phenyl-1,2,3-triazoles Pyrimidones Chlorobenzenes Pyridines and derivatives Hydropyrimidines Aryl chlorides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Macrolactam - 5-phenylpyrimidine - 4-phenylpyrimidine - Phenyl-1,2,3-triazole - Phenyltriazole - Pyrimidone - Halobenzene - Chlorobenzene - Benzenoid - Pyrimidine - Pyridine - Hydropyrimidine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - 1,2,3-triazole - Triazole - Pyrazole - Azole - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
INCHI
InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
InChIKey
FSWFYCYPTDLKON-CMJOXMDJSA-N
Smiles
CC1CCCC(C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl
Isomeric SMILES
C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl
Alternate CAS
1802425-99-5
PubChem CID
118277544
MeSH Entry Terms
(9R,13S)-13-(4-(5-chloro-2-(4-chlorotriazol-1-yl)phenyl)-6-oxopyrimidin-1-yl)-3-(difluoromethyl)-9-methyl-3,4,7,15-tetrazatricyclo(12.3.1.02,6)octadeca-1(18),2(6),4,14,16-pentaen-8-one;BMS-986177;JNJ-70033093;milvexian
Molecular Weight
626.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
626.400 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
4
Exact Mass
625.132 Da
Monoisotopic Mass
625.132 Da
Topological Polar Surface Area
123.000 Ų
Heavy Atom Count
43
Formal Charge
0
Complexity
1100.000
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
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