0242-1021 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}-2-phenoxybutan-1-one

0242-1021 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}-2-phenoxybutan-1-one
0242-1021 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}-2-phenoxybutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0242-1021
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}-2-phenoxybutan-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

0242-1021

Molecular Formula

C37H56O2S (C37 H56 O2 S)

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}-2-phenoxybutan-1-one

IUPAC name

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

SMILES

CCC(C(SC1CC2=CCC(C(CC3)C(C)(CC4)C3C(C)CCCC(C)C)C4C2(C)CC1)=O)Oc1ccccc1

InChI

InChI=1S/C37H56O2S/c1-7-34(39-28-14-9-8-10-15-28)35(38)40-29-20-22-36(5)27(24-29)16-17-30-32-19-18-31(26(4)13-11-12-25(2)3)37(32,6)23-21-33(30)36/h8-10,14-16,25-26,29-34H,7,11-13,17-24H2,1-6H3

InChI Key

YEWJETVSCUWSGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00307611

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.92

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

10.820

Distribution Coefficient, logD

10.820

Water Solubility, LogSw

-5.87

Polar Surface Area

20.231

Acid Dissociation Constant (pKa)

18.53

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

9.00

Percent sp3 carbon bonding

75.70

0242-1021 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 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
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 0242-1021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0242-1021?
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What is the minimum amount of 0242-1021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0242-1021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0242-1021
  • 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 0242-1021 available by request