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 Formula: C₂₆H₂₃BrFN₇O₃ Peso molecolare: 580.41 Numero EC: 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

Sinonimi

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

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Complement factor D inhibitor

Purezza

≥98%

Proprietà del prodotto

ALogP

3.3

Nomi e identificatori

Pubchem Sid

528764253

Sorrisi canonici

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

Isomeri 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

Peso molecolare

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
    • Classe 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
• Classe: 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
• Descrizione: 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

Obiettivi associati (umani)

CFD Tchem Complement factor D (3 Activities)

Discover Target: CFD

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 100 mg/mL (172.29 mM); Water: Insoluble; Ethanol: Insoluble
• Peso molecolare: 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