N044-0005 Screening compound: 1-{7-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethan-1-one

N044-0005 Screening compound: 1-{7-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethan-1-one
N044-0005 Screening compound: 1-{7-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound N044-0005
1-{7-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethan-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

N044-0005

Molecular Formula

C21H32O2 (C21 H32 O2)

Compound Name

1-{7-hydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethan-1-one

IUPAC name

1-[(5aS7R)-7-hydroxy-9a11a-dimethyl-3H3aH3bH4H5H5aH6H7H8H9H9aH9bH10H11H11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one

SMILES

CC1(CC2)C(C(C)=O)=CCC1C(CC1)C2C(C)(CC2)[C@H]1C[C@H]2O

InChI

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15+,16?,18?,19?,20?,21?/m0/s1

InChI Key

SFXPZLCQRZASKK-AKMOWATISA-N

MDL Number (MFCD)

MFCD02657238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

316.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.008

Distribution Coefficient, logD

4.008

Water Solubility, LogSw

-4.85

Polar Surface Area

30.107

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

85.71

N044-0005 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GABA Library (7115 compounds)

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

Akt-Targeted Library (14764 compounds)

Natural Compounds Library (353 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cardiovascular
  • Metabolic
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • GPCR
  • Ion Channels
  • Nuclear receptors
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with N044-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N044-0005?
Check Price and Availability of N044-0005, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of N044-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N044-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N044-0005
  • 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 N044-0005 available by request