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Thymidylate Synthase
plevitrexed , CAS No.153537-73-6, Inhibitor of thymidylate synthetase

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plevitrexed , CAS No.153537-73-6, Inhibitor of thymidylate synthetase

COA

Grade & Purity:

Moligand™

Cas Number: 153537-73-6
Molecular Weight: 532.53
PubChem CID: 135430970

In stock

Item Number

P612868

Grouped product items
SKU	Size	Availability	Price	Qty
P612868-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,062.90
P612868-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$7,216.90

View related series

Intrinsic Pathway (690) thymidylate synthetase Inhibitor (5)

Basic Description

Synonyms	(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-4-(1H-tetrazol-5-yl)-butyric acid \| (2S)-2-[[4-[(2,7-dimethyl-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazo
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Inhibitor of thymidylate synthetase

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Benzamides
        Level6 Hippuric acids and derivatives
        Level7 Hippuric acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Benzamides - Hippuric acids and derivatives
Direct Parent	Hippuric acids
Alternative Parents	N-acyl-alpha amino acids 2-halobenzoic acids and derivatives Aminobenzamides Quinazolines Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aralkylamines Pyrimidones Fluorobenzenes Aryl fluorides Vinylogous halides Vinylogous amides Tetrazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Acetylides Carbonyl compounds Organofluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Diazanaphthalene - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Quinazoline - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Pyrimidone - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyrimidine - Vinylogous amide - Tetrazole - Vinylogous halide - Azole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Amino acid - Carboxamide group - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Acetylide - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TYMS Tclin Thymidylate synthase (1 Activities)

Discover Target: TYMS

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TYMS Tclin Thymidylate synthase (1651 Activities)

Discover Target: TYMS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

L1210 (RD1694) (36 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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	(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
INCHI	InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
InChIKey	IEJSCSAMMLUINT-NRFANRHFSA-N
Smiles	CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)NC(CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C
Isomeric SMILES	CC1=CC2=C(C=C1CN(CC#C)C3=CC(=C(C=C3)C(=O)N[C@@H](CCC4=NNN=N4)C(=O)O)F)C(=O)NC(=N2)C
Molecular Weight	532.53
Reaxy-Rn	27317951
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27317951&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	532.500 g/mol
XLogP3	1.700
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	532.198 Da
Monoisotopic Mass	532.198 Da
Topological Polar Surface Area	166.000 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	1000.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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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