Olinciguat - Moligand™,≥98% , Soluble guanylate cyclase positive allosteric modulator, CAS No.1628732-62-6, Soluble guanylate cyclase positive allosteric modulator

CAS: 1628732-62-6 Cat. No.: O612482 Formula: C₂₁H₁₆F₅N₇O₃ Molecular Weight: 509.39

GRADE & PURITY Moligand™, ≥98%

Synonyms

Olinciguat | SCHEMBL16081945 | YWQFJNWMWZMXRW-HXUWFJFHSA-N | BDBM321744 | AC-31551 | D11475 | Olinciguat [INN] | UNII-PD5F4ZXD21 | HY-109066 | (2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Olinciguat (IW-1701) is a guanylate cyclase (sGC) stimulator. It also has concentration-dependent stimulation of sGC in purified rat and human enzyme assays and a whole-cell assay.

Specifications

Synonyms

Olinciguat | SCHEMBL16081945 | YWQFJNWMWZMXRW-HXUWFJFHSA-N | BDBM321744 | AC-31551 | D11475 | Olinciguat [INN] | UNII-PD5F4ZXD21 | HY-109066 | (2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]

Specifications & Purity

Moligand™,≥98%

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

ACTIVATOR, POSITIVE ALLOSTERIC MODULATOR

Mechanism of action

Soluble guanylate cyclase positive allosteric modulator

Purity

≥98%

Product Properties

ALogP

2.3

Names and Identifiers

Canonical Smiles

C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NCC(C(=O)N)(C(F)(F)F)O)F)C4=NOC=C4)F

IUPAC Name

(2R)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide

InChIKey

YWQFJNWMWZMXRW-HXUWFJFHSA-N

INCHI

1S/C21H16F5N7O3/c22-12-4-2-1-3-11(12)9-33-16(14-5-6-36-32-14)7-15(31-33)18-28-8-13(23)17(30-18)29-10-20(35,19(27)34)21(24,25)26/h1-8,35H,9-10H2,(H2,27,34)(H,28,29,30)/t20-/m1/s1

Isomeric SMILES

C1=CC=C(C(=C1)CN2C(=CC(=N2)C3=NC=C(C(=N3)NC[C@@](C(=O)N)(C(F)(F)F)O)F)C4=NOC=C4)F

Alternate CAS

1628732-62-6

Molecular Weight

509.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Aminopyrimidines and derivatives Fluorobenzenes Halopyrimidines Aryl fluorides Imidolactams Tertiary alcohols Pyrazoles Isoxazoles Heteroaromatic compounds Primary carboxylic acid amides Fluorohydrins Oxacyclic compounds Azacyclic compounds Carbonyl compounds Amines Organofluorides Alkyl fluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Aminopyrimidine - Fluorobenzene - Halobenzene - Halopyrimidine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Pyrazole - Tertiary alcohol - Azole - Isoxazole - Heteroaromatic compound - Primary carboxylic acid amide - Halohydrin - Carboxamide group - Fluorohydrin - Oxacycle - Azacycle - Organoheterocyclic compound - Amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Alkyl fluoride - Alcohol - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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)

GUCY1A1 Tclin Guanylate cyclase soluble subunit alpha-1 (0 Activities)

Discover Target: GUCY1A1

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

GUCY1A2 Tclin Guanylate cyclase soluble subunit alpha-2 (0 Activities)

Discover Target: GUCY1A2

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

GUCY1B1 Tclin Guanylate cyclase soluble subunit beta-1 (0 Activities)

Discover Target: GUCY1B1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 125 mg/mL (245.39 mM),
• Molecular Weight: 509.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 509.123 Da
• Monoisotopic Mass: 509.123 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 768.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1628732-62-6, the molecular formula is C21H16F5N7O3, and the molecular weight is 509.39 g/mol. InChIKey YWQFJNWMWZMXRW-HXUWFJFHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.