SSR125543A - Moligand™ , Antagonist of CRF 1 receptor, CAS No.752253-39-7, Antagonist of CRF 1 receptor

CAS: 752253-39-7 Cat. No.: S613717 PubChem CID: 5282340

GRADE & PURITY Moligand™

Synonyms

4-(2-chloro-4-methoxy-5-methyl-phenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methyl-phenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine | 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-yn

Storage

Room temperature

Specifications

Synonyms

4-(2-chloro-4-methoxy-5-methyl-phenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methyl-phenyl)ethyl]-5-methyl-N-prop-2-ynyl-1, 3-thiazol-2-amine | 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-yn

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of CRF 1 receptor

Names and Identifiers

• Canonical Smiles: C#CCN([C@H](c1ccc(c(c1)F)C)CC1CC1)c1sc(c(n1)c1cc(C)c(cc1Cl)OC)C
• IUPAC Name: 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
• InChIKey: IEAKXXNRGSLYTQ-DEOSSOPVSA-N
• INCHI: 1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1
• Isomeric SMILES: CC1=C(C=C(C=C1)[C@H](CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=C(C=C(C(=C4)C)OC)Cl)F
• PubChem CID: 5282340

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Phenoxy compounds Anisoles Methoxybenzenes Dialkylarylamines Toluenes Alkyl aryl ethers Chlorobenzenes Fluorobenzenes 2-amino-1,3-thiazoles Aryl chlorides Aryl fluorides Heteroaromatic compounds Azacyclic compounds Acetylides Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Dialkylarylamine - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Heteroaromatic compound - Ether - Acetylide - Azacycle - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• External Descriptors: amine

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)

CRHR1 Tclin Corticotropin-releasing factor receptor 1 (1 Activities)

Discover Target: CRHR1

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

Chemical and Physical Properties

• Molecular Weight: 483.000 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 482.159 Da
• Monoisotopic Mass: 482.159 Da
• Topological Polar Surface Area: 53.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 699.000
• 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