8018-7706 Screening compound: 1-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

8018-7706 Screening compound: 1-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate
8018-7706 Screening compound: 1-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-7706
1-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

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

8018-7706

Molecular Formula

C34H39Cl2NO4 (C34 H39 Cl2 NO4)

Compound Name

1-(acetyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

IUPAC name

(1R3aS9bS11aS)-1-(acetyloxy)-1-ethynyl-11a-methyl-1H2H3H3aH3bH4H5H9bH10H11H11aH-cyclopenta[a]phenanthren-7-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate

SMILES

C[C@](CC1)([C@@H](CC2)C(CC3)[C@H]1c(cc1)c3cc1OC(Cc(cc1)ccc1N(CCCl)CCCl)=O)[C@@]2(C#C)OC(C)=O

InChI

InChI=1S/C34H39Cl2NO4/c1-4-34(41-23(2)38)16-14-31-30-11-7-25-22-27(10-12-28(25)29(30)13-15-33(31,34)3)40-32(39)21-24-5-8-26(9-6-24)37(19-17-35)20-18-36/h1,5-6,8-10,12,22,29-31H,7,11,13-21H2,2-3H3/t29-,30?,31+,33+,34+/m1/s1

InChI Key

PNMCQXPTJSJVHG-FLJHIIEUSA-N

MDL Number (MFCD)

MFCD08532168

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

596.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.828

Distribution Coefficient, logD

6.828

Water Solubility, LogSw

-5.91

Polar Surface Area

42.914

Acid Dissociation Constant (pKa)

16.24

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

52.90

8018-7706 in Drug Discovery

Included in Screening Libraries

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

Glucocorticoid receptors Library (4806 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Steroid-like Compounds (494 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 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
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8018-7706 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-7706?
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What is the minimum amount of 8018-7706 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-7706
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-7706
  • 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 8018-7706 available by request