ICI-164384 - Moligand™,≥98% , CAS No.98007-99-9

CAS: 98007-99-9 Cat. No.: N668014 Molecular Weight: 525.8 PubChem CID: 104772

GRADE & PURITY Moligand™, ≥98%

Synonyms

ICI-164384 | Ici 164384 | ICI 164,384 | ICI M164384 | N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide | UNII-84LT43726C | Estra-1,3,5(10)-triene-7-undecanamide, N-butyl-3,17-dihydroxy-N-methyl-, (7alpha,17beta)- | 84L

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ICI-164384 is an estrogen antagonist.

Specifications

Synonyms

ICI-164384 | Ici 164384 | ICI 164, 384 | ICI M164384 | N-n-Butyl-N-methyl-11-(3, 17beta-dihydroxyestra-1, 3, 5(10)-trien-7alpha-yl)undecanamide | UNII-84LT43726C | Estra-1, 3, 5(10)-triene-7-undecanamide, N-butyl-3, 17-dihydroxy-N-methyl-, (7alpha, 17beta)- | 84L

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Product Properties

• ALogP: 9.1

Names and Identifiers

• Canonical Smiles: CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O
• IUPAC Name: N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
• InChIKey: BVVFOLSZMQVDKV-KXQIQQEYSA-N
• INCHI: 1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
• Isomeric SMILES: CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O
• PubChem CID: 104772
• Molecular Weight: 525.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Tertiary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - N-acyl-amine - Benzenoid - Cyclic alcohol - Tertiary carboxylic acid amide - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• External Descriptors: 3-hydroxy steroid

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)

ESR1 Tclin Estrogen receptor (1 Activities)

Discover Target: ESR1

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

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

HDAC3 Tclin Histone deacetylase 3 (3654 Activities)

Discover Target: HDAC3

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

MCF7 (126967 Activities)

Explore this target

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 525.800 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 525.418 Da
• Monoisotopic Mass: 525.418 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 727.000
• 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: 1