DDR1-IN-1 - Moligand™, ≥95% , Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2, CAS No.1449685-96-4, Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2

CAS: 1449685-96-4 Cat. No.: D413763 Formule: C₃₀H₃₁F₃N₄O₃ Poids moléculaire: 552.59 Numéro CE: 808-554-2

GRADE & PURITY Moligand™, ≥95%

Synonyms

AOZPVMOOEJAZGK-UHFFFAOYSA-N | BDBM104009 | 4-((4-Ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-(2-oxoindolin-5-yloxy)phenyl)-3-(trifluoromethyl)benzamide | AOZPVMOOEJAZGK-UHFFFAOYSA-O | s7498 | AKOS030526551 | DDR1-IN 1; DDR1-IN1 | DDR1-IN-1 | HY-13979 | BD16

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

AOZPVMOOEJAZGK-UHFFFAOYSA-N | BDBM104009 | 4-((4-Ethylpiperazin-1-yl)methyl)-N-(4-methyl-3-(2-oxoindolin-5-yloxy)phenyl)-3-(trifluoromethyl)benzamide | AOZPVMOOEJAZGK-UHFFFAOYSA-O | s7498 | AKOS030526551 | DDR1-IN 1; DDR1-IN1 | DDR1-IN-1 | HY-13979 | BD16

Spécifications et pureté

Moligand™, ≥95%

Mécanismes biochimiques et physiologiques

DDR1-IN-1 is a potent and selective discoidin domain receptor 1 (DDR1) receptor tyrosine kinase inhibitor with IC50 of 105 nM, about 3-fold selectivity over DDR2.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2

Pureté

≥95%

Propriétés du produit

ALogP

4.972

hba_count

3

Nombre de HBD

2

Liaison rotative

8

Noms et identifiants

Pubchem Sid

504772302

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772302

Sourires canoniques

CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)OC4=CC5=C(C=C4)NC(=O)C5)C(F)(F)F

IUPAC Name

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-oxo-1,3-dihydroindol-5-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

InChIKey

AOZPVMOOEJAZGK-UHFFFAOYSA-N

INCHI

1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)

Isomères SMILES

CCN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)OC4=CC5=C(C=C4)NC(=O)C5)C(F)(F)F

Poids moléculaire

552.59

Reaxy-Rn

29174477

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29174477&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylethers Trifluoromethylbenzenes Benzamides Indolines Benzoyl derivatives Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines N-alkylpiperazines Toluenes Aralkylamines Lactams Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Diaryl ether - Trifluoromethylbenzene - Dihydroindole - Indole or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Phenylmethylamine - Benzylamine - Toluene - N-alkylpiperazine - Aralkylamine - Piperazine - 1,4-diazinane - Tertiary amine - Secondary carboxylic acid amide - Lactam - Tertiary aliphatic amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organooxygen compound - Amine - Alkyl halide - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Cibles associées (humaines)

DDR2 Tchem Discoidin domain-containing receptor 2 (1 Activities)

Discover Target: DDR2

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

DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1 Activities)

Discover Target: DDR1

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

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)

Discover Target: DDR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL warmed with 50ºC Water: bath (180.96 mM); Ethanol: 4 mg/mL warmed with 50ºC Water: bath (7.23 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 100
• DMSO (mM) Solubilité maximale: 180.9659965
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 552.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 552.235 Da
• Monoisotopic Mass: 552.235 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 881.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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