SCH51866 - Moligand™ , Inhibitor of phosphodiesterase 1A;Inhibitor of phosphodiesterase 1B;Inhibitor of phosphodiesterase 1C;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 7B;Inhibitor of phosphodiesterase 9A, CAS No.167298-74-0, Inhibitor of phosphodiesterase 1A;Inhibitor of phosphodiesterase 1B;Inhibitor of phosphodiesterase 1C;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 7B;Inhibitor of phosphodiesterase 9A

CAS: 167298-74-0 Cat. No.: S613493 PubChem CID: 15473392

GRADE & PURITY Moligand™

Synonyms

(11R,15S)-8-methyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,3,5,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2(6),3,9-trien-7-one | Q15634078 | SCH 51866 | (11R,15S)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5,8,10-pentazatetracyclo[7

Storage

Room temperature

Specifications

Synonyms

(11R, 15S)-8-methyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1, 3, 5, 8, 10-pentaazatetracyclo[7.6.0.0^{2, 6}.0^{11, 15}]pentadeca-2(6), 3, 9-trien-7-one | Q15634078 | SCH 51866 | (11R, 15S)-8-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1, 3, 5, 8, 10-pentazatetracyclo[7

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of phosphodiesterase 1A;Inhibitor of phosphodiesterase 1B;Inhibitor of phosphodiesterase 1C;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 7B;Inhibitor of phosphodiesterase 9A

Names and Identifiers

• Canonical Smiles: Cn1c(=O)c2[nH]c(nc2n2c1=N[C@H]1[C@@H]2CCC1)Cc1ccc(cc1)C(F)(F)F
• IUPAC Name: (11R,15S)-8-methyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1,3,5,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2(6),3,9-trien-7-one
• InChIKey: JOSMPBVYYKRYLG-OLZOCXBDSA-N
• INCHI: 1S/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/m1/s1
• Isomeric SMILES: CN1C(=O)C2=C(N=C(N2)CC3=CC=C(C=C3)C(F)(F)F)N4C1=N[C@H]5[C@@H]4CCC5
• PubChem CID: 15473392

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Purines and purine derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Imidazoles Imidazolines Guanidines Azacyclic compounds Carboximidamides Carboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Amines Alkyl fluorides Organooxygen compounds Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Imidazopyrimidine - Purine - Imidolactam - Azole - Imidazole - 2-imidazoline - Vinylogous amide - Heteroaromatic compound - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Alkyl halide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

PDE9A Tchem High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (1 Activities)

Discover Target: PDE9A

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

PDE5A Tclin cGMP-specific 3',5'-cyclic phosphodiesterase (2 Activities)

Discover Target: PDE5A

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

PDE1C Tclin Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (1 Activities)

Discover Target: PDE1C

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

PDE1A Tclin Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (1 Activities)

Discover Target: PDE1A

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

PDE7B Tclin cAMP-specific 3',5'-cyclic phosphodiesterase 7B (1 Activities)

Discover Target: PDE7B

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

PDE1B Tclin Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (1 Activities)

Discover Target: PDE1B

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

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 389.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 389.146 Da
• Monoisotopic Mass: 389.146 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 675.000
• 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