Gap 26 - 10mM in DMSO , CAS No.197250-15-0

CAS: 197250-15-0 Cat. No.: G422397 분자식: C₇₀H₁₀₇N₁₉O₁₉S 분자량: 1550.78

등급 & 순도 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

사양

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Gap junction blocking peptide. Connexin mimetic corresponding to residues 63-75 of Connexin 43. Inhibits IP 3 -induced release of ATP. Attenuates arterial smooth muscle contractile activity (IC 50 = 28.4\xa0μM).

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

이름과 식별자

Pubchem Sid

528764737

정식 스마일

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CS)NC(=O)C(C(C)C)N

IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

InChIKey

FDPIMWZHGJNESB-VCSXYVMHSA-N

INCHI

1S/C70H107N19O19S/c1-7-38(6)56(67(105)85-50(33-91)61(99)81-46(29-41-31-75-35-77-41)60(98)87-55(37(4)5)66(104)79-44(69(107)108)18-13-25-76-70(73)74)88-64(102)52-19-14-26-89(52)68(106)48(28-39-15-9-8-10-16-39)83-62(100)49(32-90)84-57(95)43(17-11-12-24-71)78-59(97)47(30-53(93)94)82-58(96)45(27-40-20-22-42(92)23-21-40)80-63(101)51(34-109)86-65(103)54(72)36(2)3/h8-10,15-16,20-23,31,35-38,43-52,54-56,90-92,109H,7,11-14,17-19,24-30,32-34,71-72H2,1-6H3,(H,75,77)(H,78,97)(H,79,104)(H,80,101)(H,81,99)(H,82,96)(H,83,100)(H,84,95)(H,85,105)(H,86,103)(H,87,98)(H,88,102)(H,93,94)(H,107,108)(H4,73,74,76)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,54-,55-,56-/m0/s1

이성체 SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N

분자량

1550.78

Reaxy-Rn

41006198

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41006198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • 분류 Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• 분류: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Tyrosine and derivatives Phenylalanine and derivatives Histidine and derivatives Aspartic acid and derivatives Isoleucine and derivatives Valine and derivatives Proline and derivatives N-acyl-L-alpha-amino acids Cysteine and derivatives Serine and derivatives Alpha amino acid amides Amphetamines and derivatives Pyrrolidinecarboxamides Imidazolyl carboxylic acids and derivatives N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Guanidines Propargyl-type 1,3-dipolar organic compounds Alkylthiols Azacyclic compounds Carboximidamides Carboxylic acids Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides Monoalkylamines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Tyrosine or derivatives - Phenylalanine or derivatives - Histidine or derivatives - Aspartic acid or derivatives - Isoleucine or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - Cysteine or derivatives - Serine or derivatives - N-substituted-alpha-amino acid - Amphetamine or derivatives - Alpha-amino acid or derivatives - Imidazolyl carboxylic acid derivative - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-acylpyrrolidine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Imidazole - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Pyrrolidine - Guanidine - Carboxamide group - Amino acid - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Alkylthiol - Organoheterocyclic compound - Azacycle - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Amine - Organooxygen compound - Organosulfur compound - Primary alcohol - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• 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

화학 및 물리적 특성

• 분자량: 1550.800 g/mol
• XLogP3: -6.700
• Hydrogen Bond Donor Count: 22
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 47
• Exact Mass: 1549.77 Da
• Monoisotopic Mass: 1549.77 Da
• Topological Polar Surface Area: 622.000 Ų
• Heavy Atom Count: 109
• Formal Charge: 0
• Complexity: 3070.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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