Olcegepant - Moligand™, ≥98% , Calcitonin gene-related peptide type 1 receptor antagonist, CAS No.204697-65-4, Calcitonin gene-related peptide type 1 receptor antagonist

CAS: 204697-65-4 Cat. No.: O126666 Summenformel: C₃₈H₄₇Br₂N₉O₅ Molekulargewicht: 869.66

QUALITÄT & REINHEIT Moligand™, ≥98%

Synonyms

Olcegepant|BIBN 4096|BIBN 4096 BS|1-[3,5-Dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)-piperazine|[R-(R*,S*)]-N-[2-[ [5-Amino-1-[[4-(4-pyridinyl)-1-piperazinyl]carbonyl]pentyl]amino]-1-[ (3,5-dibromo-4-hydroxyphenyl)methyl]-2-oxoethyl]-4-(1,4-dihydro-2-oxo-3(2H)-|1-[N2-[3,5-Dibromo-N-[[4-(3,4-dihydro-2(1H)-oxoquinazolin-3-yl)-1-piperidinyl]carbonyl]-D-tyrosyl]-L-lysyl]-4-(4-pyridinyl)-piperazine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Olcegepant(BIBN 4096; BIBN 4096BS) is the first potent and selective non-peptide antagonist of the calcitonin gene-related peptide 1 (CGRP1) receptor(IC50= 0.03 nM).

Spezifikationen

Synonyme

Olcegepant | BIBN 4096 | BIBN 4096 BS | 1-[3,5-Dibromo-N-[[4-(1,4-dihydro-2-oxo-3(2H)-quinazolinyl)-1-piperidinyl]carbonyl]-D-tyrosyl-L-lysyl]-4-(4-pyridinyl)-piperazine | [R-(R*,S*)]-N-[2-[ [5-Amino-1-[[4-(4-pyridinyl)-1-piperazinyl]carbonyl]pentyl]amino]-1-[ (3,5-dibromo-4-hydroxyphenyl)methyl]-2-oxoethyl]-4-(1,4-dihydro-2-oxo-3(2H)- | Show more

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Olcegepant(BIBN-4096; BIBN-4096BS) inhibits the release and action of Calcitonin Gene-Related Peptide (CGRP).Olcegepant is useful for treatment of acute attacks of migraine. Olcegepant exhibiting a favorable biological profile was selected for initial cl

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Calcitonin gene-related peptide type 1 receptor antagonist

Reinheit

≥98%

Produkteigenschaften

ALogP

3.1

Namen und Kennungen

Kanonisches Lächeln

C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)NC(CC4=CC(=C(C(=C4)Br)O)Br)C(=O)NC(CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6

IUPAC Name

N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

InChIKey

ITIXDWVDFFXNEG-JHOUSYSJSA-N

INCHI

1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1

Isomere SMILES

C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6

Molekulargewicht

869.66

Reaxy-Rn

10052724

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10052724&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Peptides
          • Ebene6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Tyrosine and derivatives Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides N-arylpiperazines Pyridinylpiperazines Quinazolines Amphetamines and derivatives Piperidinecarboxamides Dialkylarylamines O-bromophenols Pyrimidones Bromobenzenes Aminopyridines and derivatives Fatty amides Aryl bromides Heteroaromatic compounds Tertiary carboxylic acid amides Ureas Secondary carboxylic acid amides Azacyclic compounds Monoalkylamines Hydrocarbon derivatives Organobromides Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Tyrosine or derivatives - Phenylalanine or derivatives - N-acyl-alpha amino acid or derivatives - N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Pyridinylpiperazine - N-arylpiperazine - Diazanaphthalene - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Quinazoline - 1-piperidinecarboxamide - Piperidinecarboxamide - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halophenol - 2-bromophenol - Aminopyridine - Bromobenzene - Halobenzene - Pyrimidone - Phenol - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Fatty amide - Fatty acyl - Pyrimidine - Piperazine - Piperidine - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carbonic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Urea - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by 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

Zugehörige Ziele (menschlich)

CALCA Tclin Calcitonin gene-related peptide 1 (1 Activities)

Discover Target: CALCA

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

RAMP1 Tclin Receptor activity-modifying protein 1 (0 Activities)

Discover Target: RAMP1

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

CALCR Tclin Calcitonin receptor (0 Activities)

Discover Target: CALCR

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

CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (11 Activities)

Discover Target: CALCRL

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

CALCRL Tclin Calcitonin gene-related peptide type 1 receptor (1509 Activities)

Discover Target: CALCRL

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

Homo sapiens (32628 Activities)

Explore this target

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

CALCA Tclin Calcitonin gene-related peptide 1 (214 Activities)

Discover Target: CALCA

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

RAMP1 Tclin Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (193 Activities)

Discover Target: RAMP1

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO
• Molekulargewicht: 869.600 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 869.205 Da
• Monoisotopic Mass: 867.207 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 204697-65-4, the molecular formula is C38H47Br2N9O5, and the molecular weight is 869.66 g/mol. InChIKey ITIXDWVDFFXNEG-JHOUSYSJSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.