Aderbasib - Moligand™, ≥97% , CAS No.791828-58-5

CAS: 791828-58-5 Cat. No.: A177474 Molecular Weight: 416.47

GRADE & PURITY Moligand™, ≥97%

Synonyms

INCB007839 | INCB7839

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Aderbasib (INCB007839) is target specific low nanomolar hydroxamate-based inhibitor of ADAM10 and ADAM17. Aderbasib exhibits robust antineoplastic activity and can be used for cancer research, including diffuse large B-cell non-Hodgkin lymphoma, HER2+ breast cancer, gliomas, et al.

Specifications

Synonyms

INCB007839 | INCB7839

Specifications & Purity

Moligand™, ≥97%

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528763262
• Canonical Smiles: COC(=O)N1CC2(CC2)CC(C1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
• IUPAC Name: methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
• InChIKey: DJXMSZSZEIKLQZ-IRXDYDNUSA-N
• INCHI: 1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1
• Isomeric SMILES: COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO
• Molecular Weight: 416.47
• Reaxy-Rn: 28856291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28856291&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Alpha amino acid amides Piperidinecarboxylic acids Piperidinecarboxamides Dialkylarylamines Aniline and substituted anilines Tertiary carboxylic acid amides Methylcarbamates Organic carbonic acids and derivatives Hydroxamic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - 2-piperidinecarboxamide - 3-piperidinecarboxamide - Piperidinecarboxamide - Piperidinecarboxylic acid - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Piperidine - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Tertiary carboxylic acid amide - Methylcarbamate - Tertiary amine - Amino acid or derivatives - Carboxamide group - Hydroxamic acid - Carbonic acid derivative - Azacycle - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Chemical and Physical Properties

• Molecular Weight: 416.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 416.206 Da
• Monoisotopic Mass: 416.206 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 668.000
• 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