0242-1063 Screening compound: 4-nitrophenyl {[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}formate

0242-1063 Screening compound: 4-nitrophenyl {[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}formate
0242-1063 Screening compound: 4-nitrophenyl {[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}formate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0242-1063
4-nitrophenyl {[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}formate

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

0242-1063

Molecular Formula

C34H49NO4S (C34 H49 NO4 S)

Compound Name

4-nitrophenyl {[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}formate

IUPAC name

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

SMILES

CC(C)CCCC(C)C(CC1)C(C)(CC2)C1C1C2C(C)(CCC(C2)SC(Oc(cc3)ccc3[N+]([O-])=O)=O)C2=CC1

InChI

InChI=1S/C34H49NO4S/c1-22(2)7-6-8-23(3)29-15-16-30-28-14-9-24-21-27(17-19-33(24,4)31(28)18-20-34(29,30)5)40-32(36)39-26-12-10-25(11-13-26)35(37)38/h9-13,22-23,27-31H,6-8,14-21H2,1-5H3

InChI Key

YWOCDRCHNHTNKI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00524968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.83

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

9.913

Distribution Coefficient, logD

9.913

Water Solubility, LogSw

-5.89

Polar Surface Area

54.657

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

73.50

0242-1063 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
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
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 0242-1063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0242-1063?
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What is the minimum amount of 0242-1063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0242-1063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0242-1063
  • 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 0242-1063 available by request