8008-7081 Screening compound: 5-[(4Z)-4-{[2,4-bis(morpholin-4-yl)-5-nitrophenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]-2-chlorobenzoic acid

8008-7081 Screening compound: 5-[(4Z)-4-{[2,4-bis(morpholin-4-yl)-5-nitrophenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]-2-chlorobenzoic acid
8008-7081 Screening compound: 5-[(4Z)-4-{[2,4-bis(morpholin-4-yl)-5-nitrophenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]-2-chlorobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-7081
5-[(4Z)-4-{[2,4-bis(morpholin-4-yl)-5-nitrophenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]-2-chlorobenzoic acid

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

8008-7081

Molecular Formula

C26H26ClN5O7 (C26 H26 ClN5 O7)

Compound Name

5-[(4Z)-4-{[2,4-bis(morpholin-4-yl)-5-nitrophenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]-2-chlorobenzoic acid

IUPAC name

5-[(4Z)-4-{[24-bis(morpholin-4-yl)-5-nitrophenyl]methylidene}-3-methyl-5-oxo-45-dihydro-1H-pyrazol-1-yl]-2-chlorobenzoic acid

SMILES

CC(/C(/C1=O)=C/c(cc(c(N2CCOCC2)c2)[N+]([O-])=O)c2N2CCOCC2)=NN1c(cc1)cc(C(O)=O)c1Cl

InChI

InChI=1S/C26H26ClN5O7/c1-16-19(25(33)31(28-16)18-2-3-21(27)20(14-18)26(34)35)12-17-13-24(32(36)37)23(30-6-10-39-11-7-30)15-22(17)29-4-8-38-9-5-29/h2-3,12-15H,4-11H2,1H3,(H,34,35)

InChI Key

UBTJAQGBXRHVNI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01415020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.97

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

3.409

Distribution Coefficient, logD

-0.394

Water Solubility, LogSw

-3.74

Polar Surface Area

109.196

Acid Dissociation Constant (pKa)

3.60

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

8008-7081 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8008-7081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-7081?
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What is the minimum amount of 8008-7081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-7081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-7081
  • 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 8008-7081 available by request