BIBP3226 - Moligand™ , Antagonist of NPFF1 receptor;Antagonist of NPFF2 receptor;Antagonist of Y 1 receptor, CAS No.159013-54-4, Antagonist of NPFF1 receptor;Antagonist of NPFF2 receptor;Antagonist of Y 1 receptor

CAS: 159013-54-4 Cat. No.: B608060 Molecular Weight: 473.57

GRADE & PURITY Moligand™

Synonyms

AKOS034831590 | DTXSID30415502 | N-[(1R)]-4-[(Aminoiminomethyl)amino-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl-?-phenylbenzeneacetamide | (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide | (2R)-

Storage

Room temperature

Specifications

Synonyms

AKOS034831590 | DTXSID30415502 | N-[(1R)]-4-[(Aminoiminomethyl)amino-1-[[[(4-hydroxyphenyl)methyl]amino]carbonyl]butyl-?-phenylbenzeneacetamide | (2R)-5-(diaminomethylideneamino)-2-[(2, 2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide | (2R)-

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of NPFF1 receptor;Antagonist of NPFF2 receptor;Antagonist of Y 1 receptor

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• InChIKey: KUWBXRGRMQZCSS-HSZRJFAPSA-N
• INCHI: 1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O
• WGK Germany: 3
• Molecular Weight: 473.57
• Reaxy-Rn: 21166201
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21166201&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Phenylacetamides 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Secondary carboxylic acid amides Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Phenylacetamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Fatty amide - N-acyl-amine - Carboxamide group - Guanidine - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

NPFFR2 Tchem Neuropeptide FF receptor 2 (1 Activities)

Discover Target: NPFFR2

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

NPFFR1 Tchem Neuropeptide FF receptor 1 (3 Activities)

Discover Target: NPFFR1

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

NPY1R Tchem Neuropeptide Y receptor type 1 (18 Activities)

Discover Target: NPY1R

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

NPY4R Tchem Neuropeptide Y receptor type 4 (1071 Activities)

Discover Target: NPY4R

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

NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)

Discover Target: NPY2R

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

NPY5R Tchem Neuropeptide Y receptor type 5 (1834 Activities)

Discover Target: NPY5R

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

Associated Targets(non-human)

Npy1r Neuropeptide Y receptor type 1 (8 Activities)

Discover Target: Npy1r

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

Npffr1 Neuropeptide FF receptor 1 (7 Activities)

Discover Target: Npffr1

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

Npffr2 Neuropeptide FF receptor 2 (102 Activities)

Discover Target: Npffr2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 473.600 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 473.243 Da
• Monoisotopic Mass: 473.243 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 658.000
• 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