U-18666A - ≥98% , CAS No.3039-71-2

CAS: 3039-71-2 Cat. No.: U276070 Molecular Weight: 424.06 PubChem CID: 9954082

GRADE & PURITY ≥98%

Synonyms

hydrochloride | (3S,8R,9S,10R,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride | U18666A | U-18666A | A)- | C22H28Cl2N2.2HCl | EN300-216090 | Tox21_112792 | AKOS015844

Storage

Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Specifications

Synonyms

hydrochloride | (3S, 8R, 9S, 10R, 13S, 14S)-3-[2-(diethylamino)ethoxy]-10, 13-dimethyl-1, 2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride | U18666A | U-18666A | A)- | C22H28Cl2N2.2HCl | EN300-216090 | Tox21_112792 | AKOS015844

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Inhibitor of cholesterol synthesis and cellular transport. Impairs intracellular transport of LDL-derived cholesterol in CHO cells. Blocks the ability of LDL-derived cholesterol to suppress HMG-CoA reductase and LDL receptor activity. Weak inhibitor of He

Storage

Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Refer to SDS for further information . Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765149
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765149
• Canonical Smiles: CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C.Cl
• IUPAC Name: (3S,8R,9S,10R,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
• InChIKey: GZFYZYBWLCYBMI-MYZJJQSMSA-N
• INCHI: 1S/C25H41NO2.ClH/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24;/h7,19-22H,5-6,8-17H2,1-4H3;1H/t19-,20-,21-,22-,24-,25-;/m0./s1
• Isomeric SMILES: CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C.Cl
• WGK Germany: 3
• PubChem CID: 9954082
• Molecular Weight: 424.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Androstane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androstane steroids
• Alternative Parents: 17-oxosteroids Delta-5-steroids Trialkylamines Ketones Dialkyl ethers Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androstane-skeleton - 17-oxosteroid - Oxosteroid - Delta-5-steroid - Ketone - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.
• 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

Associated Targets(Human)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

HL-60 (67320 Activities)

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Huh-7 (12904 Activities)

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U2OS (164939 Activities)

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

Discover Target: NPC1

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

DHCR24 Tchem Delta(24)-sterol reductase (295 Activities)

Discover Target: DHCR24

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

dengue virus type 2 (2400 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM and in water to 50 mM;Soluble in water at 10mg/ml
• Molecular Weight: 424.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 423.29 Da
• Monoisotopic Mass: 423.29 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 2

XLogP3