Cilengitide - Moligand™, 10mM in DMSO , Integrin alpha-V/beta-5 antagonist, CAS No.188968-51-6, Integrin alpha-V/beta-5 antagonist

CAS: 188968-51-6 Cat. No.: C422313 분자식: C₂₇H₄₀N₈O₇ 분자량: 588.66

등급 & 순도 Moligand™, 10mM in DMSO

Synonyms

NSC 707544 | DTXSID9044035 | c(RGDfMeV) | HY-16141 | 4EDF46E4GI | Cilengitide | Cilengitide [USAN:INN] | EMD121974 | EMD-121974 | HALOFANTRINE HYDROCHLORIDE [MART.] | Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl) | NCGC00386242-02 | AC

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Cilengitide is a potent integrin inhibitor for αvβ3 receptor and αvβ5 receptor with IC50 of 4.1 nM and 79 nM, respectively; ~10-fold selectivity against gpIIbIIIa.

사양

동의어

NSC 707544 | DTXSID9044035 | c(RGDfMeV) | HY-16141 | 4EDF46E4GI | Cilengitide | Cilengitide [USAN:INN] | EMD121974 | EMD-121974 | HALOFANTRINE HYDROCHLORIDE [MART.] | Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl) | NCGC00386242-02 | AC

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

Potent and selective inhibitor of integrinsαvβ3andαvβ5(IC50values are 4.1 and 70 nM, respectively). Exhibits ~10-fold selectivity over gpIIb/IIIa. Increases endothelial monolayer permeability. Also exhibits antiangiogenic activity.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Integrin alpha-V/beta-5 antagonist

제품 특성

ALogP

-1

이름과 식별자

Pubchem Sid

508810393

정식 스마일

CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

IUPAC Name

2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

InChIKey

AMLYAMJWYAIXIA-VWNVYAMZSA-N

INCHI

1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1

이성체 SMILES

CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N

분자량

588.66

Reaxy-Rn

27344515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27344515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Macrolactams Alpha amino acids and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Guanidines Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-oligopeptide - Macrolactam - Alpha-amino acid or derivatives - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Guanidine - Lactam - Secondary carboxylic acid amide - Carboximidamide - Monocarboxylic acid or derivatives - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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

관련 대상(인간)

ITGB3 Tclin Integrin beta-3 (0 Activities)

Discover Target: ITGB3

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

ITGAV Tchem Integrin alpha-V (0 Activities)

Discover Target: ITGAV

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

MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)

Discover Target: MDM2

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

U-87 MG (3946 Activities)

Explore this target

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

MDM4 Tchem Protein Mdm4 (729 Activities)

Discover Target: MDM4

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

ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)

Discover Target: ITGB3

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

ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)

Discover Target: ITGB3

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

ITGB1 Tclin Integrin alpha-5/beta-1 (686 Activities)

Discover Target: ITGB1

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

ITGAV Tchem Integrin alpha-V/beta-5 (589 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/beta-6 (509 Activities)

Discover Target: ITGAV

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

ITGAV Tchem Integrin alpha-V/alpha-5 (6 Activities)

Discover Target: ITGAV

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

ITGB3 Tclin Integrin alpha-V/beta-3/alpha-V/beta-5 (8 Activities)

Discover Target: ITGB3

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Human alphaherpesvirus 1 (11089 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 588.700 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 588.302 Da
• Monoisotopic Mass: 588.302 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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