WAY-300386 - 10mM in DMSO , CAS No.125009-81-6

CAS: 125009-81-6 Cat. No.: W421050 Molecular Weight: 293.36 PubChem CID: 775625

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

HDAC8 selective inhibitors; anticancer activity; antitumor drugs; modulators of the proteasome activity; controlling of plant viruses, fungis and insects; inhibit bacterial dithiol oxidase DsbA; antifungal activities and insecticidal activities; antibacterial agents; modulators of proteasome activity; matrix metalloprotease inhibitors; matrix metalloprotease inhibitors; metalloproteinase inhibitors; matrix metalloproteinase inhibitors; inhibitor of human skin fibroblast collagenase; NK1 receptor antagonists;

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 2.329
• HBD Count: 3
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 528767807
• Canonical Smiles: C1=CC=C(C=C1)CNC(=O)C(CC2=CNC3=CC=CC=C32)N
• IUPAC Name: (2S)-2-amino-N-benzyl-3-(1H-indol-3-yl)propanamide
• InChIKey: LTLVOJXXQDFIPW-INIZCTEOSA-N
• INCHI: 1S/C18H19N3O/c19-16(18(22)21-11-13-6-2-1-3-7-13)10-14-12-20-17-9-5-4-8-15(14)17/h1-9,12,16,20H,10-11,19H2,(H,21,22)/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)N
• PubChem CID: 775625
• Molecular Weight: 293.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Tryptamines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acid amides 3-alkylindoles Aralkylamines Substituted pyrroles Fatty amides Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Triptan - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Monocyclic benzene moiety - Fatty amide - Substituted pyrrole - Fatty acyl - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organopnictogen compound - Primary amine - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 293.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 293.153 Da
• Monoisotopic Mass: 293.153 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 367.000
• 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