MCL0129 - Moligand™ , Antagonist of MC 4 receptor, CAS No.768357-45-5, Antagonist of MC 4 receptor

CAS: 768357-45-5 Cat. No.: M611761 PubChem CID: 6918688

GRADE & PURITY Moligand™

Synonyms

Q27083717 | 8D47339CYL | SCHEMBL5318497 | AKOS040748881 | 1-[(1S)-1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine | BDBM86058 | GTPL1340 | 1-((1S)-1-(4-Fluorophenyl)-2-(4-(4-(2-methoxy-1-naphthaleny

Storage

Room temperature

Specifications

Synonyms

Q27083717 | 8D47339CYL | SCHEMBL5318497 | AKOS040748881 | 1-[(1S)-1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine | BDBM86058 | GTPL1340 | 1-((1S)-1-(4-Fluorophenyl)-2-(4-(4-(2-methoxy-1-naphthaleny

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of MC 4 receptor

Names and Identifiers

• Canonical Smiles: COc1ccc2c(c1CCCCN1CCN(CC1)C[C@H](c1ccc(cc1)F)N1CCN(CC1)C(C)C)cccc2
• IUPAC Name: 1-[(1S)-1-(4-fluorophenyl)-2-[4-[4-(2-methoxynaphthalen-1-yl)butyl]piperazin-1-yl]ethyl]-4-propan-2-ylpiperazine
• InChIKey: SLGLZEJKMBCODK-MGBGTMOVSA-N
• INCHI: 1S/C34H47FN4O/c1-27(2)38-22-24-39(25-23-38)33(29-11-14-30(35)15-12-29)26-37-20-18-36(19-21-37)17-7-6-10-32-31-9-5-4-8-28(31)13-16-34(32)40-3/h4-5,8-9,11-16,27,33H,6-7,10,17-26H2,1-3H3/t33-/m1/s1
• Isomeric SMILES: CC(C)N1CCN(CC1)[C@H](CN2CCN(CC2)CCCCC3=C(C=CC4=CC=CC=C43)OC)C5=CC=C(C=C5)F
• PubChem CID: 6918688

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Anisoles N-alkylpiperazines Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Trialkylamines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - N-alkylpiperazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Tertiary aliphatic amine - Tertiary amine - Ether - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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)

MC4R Tclin Melanocortin receptor 4 (1 Activities)

Discover Target: MC4R

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

Chemical and Physical Properties

• Molecular Weight: 546.800 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 11
• Exact Mass: 546.373 Da
• Monoisotopic Mass: 546.373 Da
• Topological Polar Surface Area: 22.200 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 715.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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