8006-6585 Screening compound: 2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazole

8006-6585 Screening compound: 2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazole
8006-6585 Screening compound: 2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-6585
2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazole

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

8006-6585

Molecular Formula

C30H29N5O4S2 (C30 H29 N5 O4 S2)

Compound Name

2-[3-(2,5-dimethylphenyl)-5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-1,3-thiazole

IUPAC name

2-[3-(25-dimethylphenyl)-5-(3-nitrophenyl)-45-dihydro-1H-pyrazol-1-yl]-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-13-thiazole

SMILES

Cc1cc(C(CC2c3cc([N+]([O-])=O)ccc3)=NN2c2nc(-c(cc3)ccc3S(N3CCCC3)(=O)=O)cs2)c(C)cc1

InChI

InChI=1S/C30H29N5O4S2/c1-20-8-9-21(2)26(16-20)27-18-29(23-6-5-7-24(17-23)35(36)37)34(32-27)30-31-28(19-40-30)22-10-12-25(13-11-22)41(38,39)33-14-3-4-15-33/h5-13,16-17,19,29H,3-4,14-15,18H2,1-2H3/t29-/m0/s1

InChI Key

FWKDCNDSFUVKCN-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD00784987

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

587.72

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

7.709

Distribution Coefficient, logD

7.709

Water Solubility, LogSw

-5.79

Polar Surface Area

88.926

Acid Dissociation Constant (pKa)

12.67

Base Dissociation Constant (pKb)

2.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.70

8006-6585 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Lipid Metabolism Library (9174 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cardiovascular
  • Metabolic
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8006-6585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-6585?
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What is the minimum amount of 8006-6585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-6585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-6585
  • 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 8006-6585 available by request