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razupenem , Bacterial penicillin-binding protein inhibitor, CAS No.426253-04-5, Bacterial penicillin-binding protein inhibitor
Basic Description
Synonyms
DTXSID801045429 | 26020H3Q1L | (4R,5S,6S)-6-((1R)-1-hydroxyethyl)-4-methyl-3-((4-((5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl)thiazol-2-yl)sulfanyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid | PZ601 | PZ-601 | (4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Bacterial penicillin-binding protein inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Lactams
Subclass
Beta lactams
Intermediate Tree Nodes
Not available
Direct Parent
Carbapenems
Alternative Parents
Alpha amino acids and derivatives Aryl thioethers Pyrroline carboxylic acids 2,4-disubstituted thiazoles Azepines Vinylogous thioesters Tertiary carboxylic acid amides Heteroaromatic compounds Thioenol ethers Azetidines Secondary alcohols Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Carbapenem - Alpha-amino acid or derivatives - Aryl thioether - Pyrroline carboxylic acid - Pyrroline carboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Azepine - Vinylogous thioester - Pyrroline - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Azole - Amino acid or derivatives - Amino acid - Carboxamide group - Thioenolether - Secondary alcohol - Azetidine - Azacycle - Sulfenyl compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organosulfur compound - Amine - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as carbapenems. These are beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid.
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(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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[4-[(5S)-5-methyl-2,5-dihydro-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
INCHI
InChI=1S/C18H21N3O4S2/c1-7-4-10(5-19-7)11-6-26-18(20-11)27-15-8(2)13-12(9(3)22)16(23)21(13)14(15)17(24)25/h4,6-9,12-13,19,22H,5H2,1-3H3,(H,24,25)/t7-,8+,9+,12+,13+/m0/s1
InChIKey
XFGOMLIRJYURLQ-GOKYHWASSA-N
Smiles
CC1C=C(CN1)C2=CSC(=N2)SC3=C(N4C(C3C)C(C4=O)C(C)O)C(=O)O
Isomeric SMILES
C[C@H]1C=C(CN1)C2=CSC(=N2)SC3=C(N4[C@H]([C@H]3C)[C@H](C4=O)[C@@H](C)O)C(=O)O
Alternate CAS
426253-04-5
PubChem CID
10993211
MeSH Entry Terms
SM-216601
Molecular Weight
407.5
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
407.500 g/mol
XLogP3
-1.000
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
5
Exact Mass
407.097 Da
Monoisotopic Mass
407.097 Da
Topological Polar Surface Area
156.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
740.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
5
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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