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

COA

Cas Number: 675135-77-0
Molecular Weight: 479.7
PubChem CID: 11950261

In stock

Item Number

K669169

Grouped product items
SKU	Size	Availability	Price	Qty
K669169-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
K669169-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

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

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylmethylamines

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
Description	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
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

Associated Targets(Human)

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)

Names and Identifiers

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
INCHI	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)
InChIKey	SHGBVICHXYKTGY-UHFFFAOYSA-N
Smiles	CCCN(CCC)CCCCN(C)CC1=CC=C(C=C1)CN(CC2=NC=CN2)CC3=NC=CN3C
Isomeric SMILES	CCCN(CCC)CCCCN(C)CC1=CC=C(C=C1)CN(CC2=NC=CN2)CC3=NC=CN3C
PubChem CID	11950261
Molecular Weight	479.7

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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 Å²
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

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