ORM-15341 - Moligand™,≥98% , CAS No.1297537-33-7

CAS: 1297537-33-7 Cat. No.: O646660 Molecular Weight: 396.83 EC Number: 941-760-1 PubChem CID: 52919826

GRADE & PURITY Moligand™, ≥98%

Synonyms

GMBPVBVTPBWIKC-NSHDSACASA-N | 9EPS75QMTL | 1297537-33-7 | HY-19337 | XBC53733 | NCGC00485475-01 | A920206 | Q27272459 | AC-36362 | MS-26697 | ZB1629 | EX-A3189 | AKOS030526386 | 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-py

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ORM-15341 is a potent and full antagonist for human AR (hAR) with IC50 values of 38 nM as shown by transactivation assays in AR-HEK293 cells stably expressing full-length hAR and an androgen-responsive luciferase reporter gene construct.IC50 value: 38 nMTarget: androgen receptor in vitro: In competitive AR binding assays, the inhibition constant (Ki) values of ORM-15341 was 8 nM. ORM-15341 functions as a full antagonist for all tested mutant ARs , with IC50 of 25, 51, 700, and 1160 nM for wtAR, AR(F876L), AR(T877A), and AR(W741L).

Form:Solid

Specifications

Synonyms

GMBPVBVTPBWIKC-NSHDSACASA-N | 9EPS75QMTL | 1297537-33-7 | HY-19337 | XBC53733 | NCGC00485475-01 | A920206 | Q27272459 | AC-36362 | MS-26697 | ZB1629 | EX-A3189 | AKOS030526386 | 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-py

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

ORM-15341 is a potent and full antagonist for human AR (hAR) with IC50 values of 38 nM as shown by transactivation assays in AR-HEK293 cells stably expressing full-length hAR and an androgen-responsive luciferase reporter gene construct.\nIC50 value: 38 n

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C
• IUPAC Name: 3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
• InChIKey: GMBPVBVTPBWIKC-NSHDSACASA-N
• INCHI: 1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1
• Isomeric SMILES: C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C
• Alternate CAS: 1297537-33-7
• PubChem CID: 52919826
• Molecular Weight: 396.83

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazole-5-carboxamides Benzonitriles Aryl alkyl ketones 2-heteroaryl carboxamides Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - 2-heteroaryl carboxamide - Benzonitrile - Pyrazole-5-carboxamide - Aryl alkyl ketone - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Ketone - Azacycle - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Cyanide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)

PC-3 (62116 Activities)

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LNCaP (8286 Activities)

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CWR22R (2180 Activities)

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L02 (4864 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (252.00 mM; Need ultrasonic)
• Molecular Weight: 396.800 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 396.11 Da
• Monoisotopic Mass: 396.11 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 637.000
• 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