A-317567 - Moligand™ , Channel blocker of ASIC1;Channel blocker of ASIC2;Channel blocker of ASIC3, CAS No.371217-32-2, Channel blocker of ASIC1;Channel blocker of ASIC2;Channel blocker of ASIC3

CAS: 371217-32-2 Cat. No.: A607288 PubChem CID: 10200844

GRADE & PURITY Moligand™

Synonyms

A 317567 | A317567

Storage

Room temperature

Specifications

Sinonimi

A 317567 | A317567

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

CHANNEL BLOCKER

Meccanismo d'azione

Channel blocker of ASIC1;Channel blocker of ASIC2;Channel blocker of ASIC3

Nomi e identificatori

• Sorrisi canonici: NC(=N)c1ccc2c(c1)ccc(c2)C1CC1c1ccc2c(c1)C(C(C)C)N(CC2)C
• IUPAC Name: 6-{2-[2-methyl-1-(propan-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]cyclopropyl}naphthalene-2-carboximidamide
• InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
• INCHI: 1S/C27H31N3/c1-16(2)26-25-14-21(7-4-17(25)10-11-30(26)3)24-15-23(24)20-8-5-19-13-22(27(28)29)9-6-18(19)12-20/h4-9,12-14,16,23-24,26H,10-11,15H2,1-3H3,(H3,28,29)
• Isomeri SMILES: CC(C)C1C2=C(CCN1C)C=CC(=C2)C3CC3C4=CC5=C(C=C4)C=C(C=C5)C(=N)N
• PubChem CID: 10200844

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Tetrahydroisoquinolines Naphthalenes Aralkylamines Trialkylamines Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Naphthalene - Tetrahydroisoquinoline - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Carboximidamide - Amidine - Carboxylic acid amidine - Azacycle - Amine - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Obiettivi associati (umani)

KLK1 Tchem Kallikrein-1 (1 Activities)

Discover Target: KLK1

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

PLAU Tchem Urokinase-type plasminogen activator (2 Activities)

Discover Target: PLAU

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

ASIC3 Tchem Acid-sensing ion channel 3 (1 Activities)

Discover Target: ASIC3

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

ASIC1 Tchem Acid-sensing ion channel 1 (1 Activities)

Discover Target: ASIC1

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

ASIC2 Tchem Acid-sensing ion channel 2 (1 Activities)

Discover Target: ASIC2

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

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

PLAT Tclin Tissue-type plasminogen activator (1057 Activities)

Discover Target: PLAT

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

PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)

Discover Target: PLAU

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

ASIC3 Tchem Amiloride-sensitive cation channel 3 (217 Activities)

Discover Target: ASIC3

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

Obiettivi associati (non umani)

Trypsin (394 Activities)

Explore this target

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

Kallikrein 1 (28 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 397.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 397.252 Da
• Monoisotopic Mass: 397.252 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 630.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1