8011-8106 Screening compound: 1-(2-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}ethynyl)cyclohexan-1-ol

8011-8106 Screening compound: 1-(2-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}ethynyl)cyclohexan-1-ol
8011-8106 Screening compound: 1-(2-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}ethynyl)cyclohexan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-8106
1-(2-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}ethynyl)cyclohexan-1-ol

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

8011-8106

Molecular Formula

C25H27N3O4 (C25 H27 N3 O4)

Compound Name

1-(2-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}ethynyl)cyclohexan-1-ol

IUPAC name

1-(2-{4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl}ethynyl)cyclohexan-1-ol

SMILES

[O-][N+](c(cc1)ccc1N(CC1)CCN1C(c(cc1)ccc1C#CC1(CCCCC1)O)=O)=O

InChI

InChI=1S/C25H27N3O4/c29-24(21-6-4-20(5-7-21)12-15-25(30)13-2-1-3-14-25)27-18-16-26(17-19-27)22-8-10-23(11-9-22)28(31)32/h4-11,30H,1-3,13-14,16-19H2

InChI Key

NKJYSUYUXPFCBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02641102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.608

Distribution Coefficient, logD

4.608

Water Solubility, LogSw

-4.33

Polar Surface Area

69.022

Acid Dissociation Constant (pKa)

15.73

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8011-8106 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8011-8106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-8106?
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What is the minimum amount of 8011-8106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-8106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-8106
  • 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 8011-8106 available by request