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SQ-24,798 , CAS No.70873-80-2, Inhibitor of Carboxypeptidase B2 (plasma);Inhibitor of Carboxypeptidase N; polypeptide 1
Basic Description
Synonyms
Q27088854 | DTXSID40989901 | 5-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanoic acid | 5-carbamimidamido-2-(sulfanylmethyl)pentanoic acid | SQ 24798 | SQ-24,798 | SQ 24,798 | BDBM50201438 | (+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid | 2-Merca
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of Carboxypeptidase B2 (plasma);Inhibitor of Carboxypeptidase N; polypeptide 1
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acids and conjugates
Intermediate Tree Nodes
Not available
Direct Parent
Branched fatty acids
Alternative Parents
Guanidines Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Alkylthiols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Branched fatty acid - Guanidine - Alkylthiol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
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)
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
5-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanoic acid
INCHI
InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChIKey
JOVIPJZDTSYNNW-UHFFFAOYSA-N
Smiles
SCC(C(=O)O)CCCN=C(N)N
Isomeric SMILES
C(CC(CS)C(=O)O)CN=C(N)N
PubChem CID
194328
Certificates(CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
205.280 g/mol
XLogP3
-0.800
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
205.088 Da
Monoisotopic Mass
205.088 Da
Topological Polar Surface Area
103.000 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
192.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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