RU28318 - Moligand™ , Antagonist of Mineralocorticoid receptor, CAS No.786592-95-8, Antagonist of Mineralocorticoid receptor

CAS: 786592-95-8 Cat. No.: R613328 PubChem CID: 3034004

GRADE & PURITY Moligand™

Synonyms

Q27088646 | SCHEMBL6705626 | Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-7-propyl-,(7alpha,17alpha)- | Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-7-propyl-, (7alpha,17alpha)- | GTPL3451 | Oxprenoic acid | 2JGY63UVRO | DTXSID90229228 | DNHCHRGCT

Storage

Room temperature

Specifications

Synonyms

Q27088646 | SCHEMBL6705626 | Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-7-propyl-, (7alpha, 17alpha)- | Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-7-propyl-, (7alpha, 17alpha)- | GTPL3451 | Oxprenoic acid | 2JGY63UVRO | DTXSID90229228 | DNHCHRGCT

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of Mineralocorticoid receptor

Names and Identifiers

• Canonical Smiles: CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@]([C@]1(CC2)C)(O)CCC(=O)O)C
• IUPAC Name: 3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• InChIKey: DNHCHRGCTVRAFT-JEHIOXJOSA-N
• INCHI: 1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1
• Isomeric SMILES: CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(CCC(=O)O)O)C
• PubChem CID: 3034004

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: Androgens and derivatives
• Alternative Parents: Steroid acids 3-oxo delta-4-steroids 17-hydroxysteroids Delta-4-steroids Cyclohexenones Tertiary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - Steroid acid - 3-oxo-delta-4-steroid - 3-oxosteroid - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - Delta-4-steroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• 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)

NR3C2 Tclin Mineralocorticoid receptor (0 Activities)

Discover Target: NR3C2

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

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 402.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 402.277 Da
• Monoisotopic Mass: 402.277 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 726.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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