0242-1022 Screening compound: 1-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}-3-methylpentan-1-one

0242-1022 Screening compound: 1-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}-3-methylpentan-1-one
0242-1022 Screening compound: 1-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}-3-methylpentan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0242-1022
1-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}-3-methylpentan-1-one

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

0242-1022

Molecular Formula

C33H56OS (C33 H56 OS)

Compound Name

1-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}-3-methylpentan-1-one

IUPAC name

1-{[9a11a-dimethyl-1-(6-methylheptan-2-yl)-1H2H3H3aH3bH4H6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-7-yl]sulfanyl}-3-methylpentan-1-one

SMILES

CCC(C)CC(SC1CC2=CCC(C(CC3)C(C)(CC4)C3C(C)CCCC(C)C)C4C2(C)CC1)=O

InChI

InChI=1S/C33H56OS/c1-8-23(4)20-31(34)35-26-16-18-32(6)25(21-26)12-13-27-29-15-14-28(24(5)11-9-10-22(2)3)33(29,7)19-17-30(27)32/h12,22-24,26-30H,8-11,13-21H2,1-7H3

InChI Key

BWCOPJCPHSJBGZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00316652

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.87

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

10.411

Distribution Coefficient, logD

10.411

Water Solubility, LogSw

-5.91

Polar Surface Area

13.339

Acid Dissociation Constant (pKa)

19.83

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

90.90

0242-1022 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 0242-1022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0242-1022?
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What is the minimum amount of 0242-1022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0242-1022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0242-1022
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 0242-1022 available by request