Danicopan (ACH-4471) - Moligand™, ≥98% , Complement factor D inhibitor, CAS No.1903768-17-1, Complement factor D inhibitor

CAS: 1903768-17-1 Cat. No.: D412556 Molecular Weight: 580.41 EC Number: 968-712-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

BDBM354268 | JM8C1SFX0U | DANICOPAN [JAN] | 1903768-17-1 | MLS006011963 | Danicopan free base | MS-30411 | (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide | ACH4471 | ACH-4471

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BDBM354268 | JM8C1SFX0U | DANICOPAN [JAN] | 1903768-17-1 | MLS006011963 | Danicopan free base | MS-30411 | (2S, 4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide | ACH4471 | ACH-4471

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Danicopan (ach-4471) is a small molecule selective inhibitor of factor D with high binding affinity for human factor D with a Kd value of 0.54 nm. It can inhibit the activity of the complement alternative pathway (APC) and has the potential to block the c

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

INHIBITOR

Mechanism of action

Complement factor D inhibitor

Purity

≥98%

Product Properties

• ALogP: 3.3

Names and Identifiers

• Canonical Smiles: CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4CC(CC4C(=O)NC5=NC(=CC=C5)Br)F
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
• InChIKey: PIBARDGJJAGJAJ-NQIIRXRSSA-N
• INCHI: 1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
• Isomeric SMILES: CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F
• Molecular Weight: 580.41
• Reaxy-Rn: 38356648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38356648&ln=

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 Alpha amino acids and derivatives
            • Level7 Proline 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 - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Indazoles Pyrrolidinecarboxamides N-arylamides N-acylpyrrolidines Aryl alkyl ketones 2-halopyridines Pyrimidines and pyrimidine derivatives Imidolactams Benzenoids Aryl bromides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Indazole - Benzopyrazole - Aryl alkyl ketone - Aryl ketone - N-arylamide - Pyrrolidine-2-carboxamide - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - 2-halopyridine - Imidolactam - Benzenoid - Pyrimidine - Pyridine - Aryl halide - Aryl bromide - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrazole - Azole - Secondary carboxylic acid amide - Ketone - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

CFD Tchem Complement factor D (3 Activities)

Discover Target: CFD

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (172.29 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 580.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 579.103 Da
• Monoisotopic Mass: 579.103 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 891.000
• 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