PF-03882845 - Moligand™ , Antagonist of Androgen receptor;Antagonist of Mineralocorticoid receptor;Antagonist of Progesterone receptor, CAS No.1023650-66-9, Antagonist of Androgen receptor;Antagonist of Mineralocorticoid receptor;Antagonist of Progesterone receptor

CAS: 1023650-66-9 Cat. No.: P612725 Molecular Weight: 419.9 EC Number: 808-355-0 PubChem CID: 46871935

GRADE & PURITY Moligand™

Synonyms

(+/-)-(3SR,3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid | (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid | (3S,3aR)-2-(3-chloro-4-cyan

Storage

Room temperature

Specifications

Synonyms

(+/-)-(3SR, 3aRS)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3, 3a, 4, 5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid | (3S, 3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3, 3a, 4, 5-tetrahydro-2H-benzo[g]indazole-7-carboxylic acid | (3S, 3aR)-2-(3-chloro-4-cyan

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of Androgen receptor;Antagonist of Mineralocorticoid receptor;Antagonist of Progesterone receptor

Names and Identifiers

• Canonical Smiles: C1CCC(C1)C2C3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O
• IUPAC Name: (3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
• InChIKey: XNULRSOGWPFPBL-REWPJTCUSA-N
• INCHI: 1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1
• Isomeric SMILES: C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O
• WGK Germany: 3
• PubChem CID: 46871935
• Molecular Weight: 419.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Tetralins Benzonitriles Chlorobenzenes Aryl chlorides Pyrazolines Nitriles Monocarboxylic acids and derivatives Hydrazones Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Tetralin - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazoline - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrazone - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carbonitrile - Nitrile - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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)

PGR Tclin Progesterone receptor (1 Activities)

Discover Target: PGR

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

NR3C2 Tclin Mineralocorticoid receptor (5 Activities)

Discover Target: NR3C2

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

AR Tclin Androgen receptor (1 Activities)

Discover Target: AR

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

NR3C2 Tclin Mineralocorticoid receptor (2134 Activities)

Discover Target: NR3C2

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 419.900 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 419.14 Da
• Monoisotopic Mass: 419.14 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 755.000
• 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