KRH-3955 free base , CAS No.675135-77-0

CAS: 675135-77-0 Cat. No.: K669169 Formula: C₂₈H₄₅N₇ Peso molecolare: 479.7 PubChem CID: 11950261

Synonyms

KRH-3955 free base | 4QYS878L1T | J2.798.823G | (4-(Dipropylamino)butyl)(4-((((1H-imidazol-2-yl)methyl)((1-methylimidazol-2-yl)methyl)amino)methyl)benzyl)methylamine | 1,4-Benzenedimethanamine, N-(4-(dipropylamino)butyl)-N'-(1H-imidazol-2-ylmethyl)-N-meth

Storage

Room temperature

Specifiche

Sinonimi

KRH-3955 free base | 4QYS878L1T | J2.798.823G | (4-(Dipropylamino)butyl)(4-((((1H-imidazol-2-yl)methyl)((1-methylimidazol-2-yl)methyl)amino)methyl)benzyl)methylamine | 1,4-Benzenedimethanamine, N-(4-(dipropylamino)butyl)-N'-(1H-imidazol-2-ylmethyl)-N-meth

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

3.4

Nomi e identificatori

Sorrisi canonici

CCCN(CCC)CCCCN(C)CC1=CC=C(C=C1)CN(CC2=NC=CN2)CC3=NC=CN3C

IUPAC Name

N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N-methyl-N',N'-dipropylbutane-1,4-diamine

InChIKey

SHGBVICHXYKTGY-UHFFFAOYSA-N

INCHI

1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)

Isomeri SMILES

CCCN(CCC)CCCCN(C)CC1=CC=C(C=C1)CN(CC2=NC=CN2)CC3=NC=CN3C

PubChem CID

11950261

Peso molecolare

479.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines N-substituted imidazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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)

CXCR4 Tclin C-X-C chemokine receptor type 4 (1 Activities)

Discover Target: CXCR4

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

Proprietà chimiche e fisiche

• Peso molecolare: 479.700 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 479.374 Da
• Monoisotopic Mass: 479.374 Da
• Topological Polar Surface Area: 56.200 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 533.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 675135-77-0, the molecular formula is C28H45N7, and the molecular weight is 479.7 g/mol. InChIKey SHGBVICHXYKTGY-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.