NNC55-0396 - Moligand™ , Channel blocker of CatSper1;Channel blocker of CatSper2;Channel blocker of CatSper3;Channel blocker of CatSper4, CAS No.357400-14-7, Channel blocker of CatSper1;Channel blocker of CatSper2;Channel blocker of CatSper3;Channel blocker of CatSper4

CAS: 357400-14-7 Cat. No.: N612341 PubChem CID: 9957280

GRADE & PURITY Moligand™

Synonyms

UNII-MET7ZRB8Y7 | NNC-55-0396 Free base | BRD-K78122587-300-01-9 | Q27087972 | GTPL4269 | SCHEMBL7395227 | Cyclopropanecarboxylic acid, (1S,2S)-2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1,2,3,4-tetrahydro-1-(1-methylethyl)-2-naphth

Storage

Room temperature

Specifications

Synonyms

UNII-MET7ZRB8Y7 | NNC-55-0396 Free base | BRD-K78122587-300-01-9 | Q27087972 | GTPL4269 | SCHEMBL7395227 | Cyclopropanecarboxylic acid, (1S, 2S)-2-(2-((3-(1H-benzimidazol-2-yl)propyl)methylamino)ethyl)-6-fluoro-1, 2, 3, 4-tetrahydro-1-(1-methylethyl)-2-naphth

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

CHANNEL BLOCKER

Mechanism of action

Channel blocker of CatSper1;Channel blocker of CatSper2;Channel blocker of CatSper3;Channel blocker of CatSper4

Names and Identifiers

• Canonical Smiles: CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2
• IUPAC Name: [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate
• InChIKey: VHHVPDKNKPNKHY-JDXGNMNLSA-N
• INCHI: 1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1
• Isomeric SMILES: CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F
• PubChem CID: 9957280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Benzimidazoles Aralkylamines Aryl fluorides Cyclopropanecarboxylic acids and derivatives Heteroaromatic compounds Imidazoles Amino acids and derivatives Carboxylic acid esters Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetralin - Benzimidazole - Aralkylamine - Aryl fluoride - Aryl halide - Cyclopropanecarboxylic acid or derivatives - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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)

CATSPER4 Tchem Cation channel sperm-associated protein 4 (2 Activities)

Discover Target: CATSPER4

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

CATSPER1 Tchem Cation channel sperm-associated protein 1 (2 Activities)

Discover Target: CATSPER1

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

CATSPER3 Tchem Cation channel sperm-associated protein 3 (2 Activities)

Discover Target: CATSPER3

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

CATSPER2 Tchem Cation channel sperm-associated protein 2 (2 Activities)

Discover Target: CATSPER2

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

CACNA1H Tclin Voltage-dependent T-type calcium channel subunit alpha-1H (1 Activities)

Discover Target: CACNA1H

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

CACNA1B Tclin Voltage-dependent N-type calcium channel subunit alpha-1B (1 Activities)

Discover Target: CACNA1B

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

Chemical and Physical Properties

• Molecular Weight: 491.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 491.295 Da
• Monoisotopic Mass: 491.295 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 746.000
• 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