(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide - Moligand™ , Inhibitor of cathepsin D;Inhibitor of cathepsin E;Inhibitor of pepsinogen, Inhibitor of cathepsin D;Inhibitor of cathepsin E;Inhibitor of pepsinogen A5;Inhibitor of progastricsin

CAS: S609206 Cat. No.: S609206 PubChem CID: 10078814

GRADE & PURITY Moligand™

Synonyms

2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid [1-cyclohexylmethyl-3,3-difluoro-3-(2-morpholin-4-yl-ethylcarbamoyl)-2-oxo-propyl]-amide | (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin

Storage

Room temperature

Specifications

Synonyms

2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid [1-cyclohexylmethyl-3, 3-difluoro-3-(2-morpholin-4-yl-ethylcarbamoyl)-2-oxo-propyl]-amide | (4S)-5-cyclohexyl-2, 2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of cathepsin D;Inhibitor of cathepsin E;Inhibitor of pepsinogen A5;Inhibitor of progastricsin

Names and Identifiers

• Canonical Smiles: C=CC[C@@H](C(=O)N[C@H](C(=O)C(C(=O)NCCN1CCOCC1)(F)F)CC1CCCCC1)NC(=O)[C@@H](NS(=O)(=O)N1CCOCC1)Cc1ccccc1
• IUPAC Name: (4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide
• InChIKey: MQDDTALXSBQTQP-DTXPUJKBSA-N
• INCHI: 1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1
• Isomeric SMILES: C=CC[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)C(C(=O)NCCN2CCOCC2)(F)F)NC(=O)[C@H](CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4
• PubChem CID: 10078814

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Dipeptides Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Amphetamines and derivatives Sulfuric acid diamides N-acyl amines Morpholines Alpha-haloketones Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Alkyl fluorides Organofluorides Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hybrid peptide - Alpha-dipeptide - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Monocyclic benzene moiety - Fatty amide - Morpholine - N-acyl-amine - Sulfuric acid diamide - Oxazinane - Benzenoid - Fatty acyl - Organic sulfuric acid or derivatives - Alpha-haloketone - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Ketone - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Amine - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl halide - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• 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)

CTSE Tchem Cathepsin E (2 Activities)

Discover Target: CTSE

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

PGA5 Tclin Pepsin A-5 (2 Activities)

Discover Target: PGA5

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

REN Tclin Renin (2 Activities)

Discover Target: REN

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

PGC Tchem Gastricsin (2 Activities)

Discover Target: PGC

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

CTSD Tchem Cathepsin D (2 Activities)

Discover Target: CTSD

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

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

PGC Tchem Pepsinogen C (51 Activities)

Discover Target: PGC

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

REN Tclin Renin (5251 Activities)

Discover Target: REN

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

CTSE Tchem Cathepsin E (189 Activities)

Discover Target: CTSE

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

Associated Targets(non-human)

PGA Pepsin A (436 Activities)

Discover Target: PGA

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

Mechanisms of Action