SP-13786 - Moligand™, ≥97% , CAS No.1448440-52-5

CAS: 1448440-52-5 Cat. No.: S174266 Molecular Weight: 344.32 PubChem CID: 71621488

GRADE & PURITY Moligand™, ≥97%

Synonyms

AKOS027423971 | EX-A2803 | N-[2-[(2S)-2-Cyano-4,4-difluoro-1-pyrrolidinyl]-2-oxoethyl]-4-quinolinecarboxamide | ZB1498 | S0842 | PUOOCZVRHBHJRS-NSHDSACASA-N | A908213 | AC-36275 | SB19734 | DTXSID401131123 | (S)-N-[2-(2-Cyano-4,4-difluoro-1-pyrrolidinyl)-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

UAMC-1110 is a highly potent and selective inhibitor of fibroblast activation protein (FAP) with an IC50 of 3.2 nM. UAMC-1110 also inhibits prolyl oligopeptidase (PREP) with an IC50 of 1.8 μM.

Specifications

Synonyms

AKOS027423971 | EX-A2803 | N-[2-[(2S)-2-Cyano-4, 4-difluoro-1-pyrrolidinyl]-2-oxoethyl]-4-quinolinecarboxamide | ZB1498 | S0842 | PUOOCZVRHBHJRS-NSHDSACASA-N | A908213 | AC-36275 | SB19734 | DTXSID401131123 | (S)-N-[2-(2-Cyano-4, 4-difluoro-1-pyrrolidinyl)-

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(N(CC1(F)F)C(=O)CNC(=O)C2=CC=NC3=CC=CC=C23)C#N
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• InChIKey: PUOOCZVRHBHJRS-NSHDSACASA-N
• INCHI: 1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
• Isomeric SMILES: C1[C@H](N(CC1(F)F)C(=O)CNC(=O)C2=CC=NC3=CC=CC=C23)C#N
• PubChem CID: 71621488
• Molecular Weight: 344.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Quinoline carboxamides Alpha amino acid amides Pyridinecarboxylic acids and derivatives N-acylpyrrolidines Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Quinoline-4-carboxamide - Alpha-amino acid amide - Quinoline - Pyridine carboxylic acid or derivatives - N-acylpyrrolidine - Pyridine - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carbonitrile - Nitrile - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organic oxide - Cyanide - Organic oxygen compound - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

FAP Tchem Prolyl endopeptidase FAP (5 Activities)

Discover Target: FAP

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

DPP7 Tchem Dipeptidyl peptidase II (2000 Activities)

Discover Target: DPP7

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

DPP9 Tchem Dipeptidyl peptidase IX (1624 Activities)

Discover Target: DPP9

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

MRC5 (9203 Activities)

Explore this target

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

FAP Tchem Fibroblast activation protein alpha (827 Activities)

Discover Target: FAP

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

Liver (3974 Activities)

Explore this target

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

Associated Targets(non-human)

DPP4 Dipeptidyl peptidase IV (11 Activities)

Discover Target: DPP4

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

PREP Prolyl endopeptidase (14 Activities)

Discover Target: PREP

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Fap Seprase (241 Activities)

Discover Target: Fap

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

Plasma (328 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 100 mg/mL (290.43 mM), Sonification is recommended.
• Molecular Weight: 344.310 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 344.108 Da
• Monoisotopic Mass: 344.108 Da
• Topological Polar Surface Area: 86.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 588.000
• 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

References

1. Haiyan Hong, Zhihao Zha, Ruiyue Zhao, Yang Luo, Wenbin Jin, Linlin Li, Ran Wang, Li Yan, Hui Wang, Karl Ploessl, Jinping Qiao, Lin Zhu, Hank F. Kung.  (2023)  [68Ga]Ga-HBED-CC-FAPI Derivatives with Improved Radiolabeling and Specific Tumor Uptake.  MOLECULAR PHARMACEUTICS,      [PMID:36942924] [10.1021/acs.molpharmaceut.2c01112]