C660-0068 Screening compound: methyl 6-({[3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}amino)-1,3-benzodioxole-5-carboxylate

C660-0068 Screening compound: methyl 6-({[3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}amino)-1,3-benzodioxole-5-carboxylate
C660-0068 Screening compound: methyl 6-({[3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}amino)-1,3-benzodioxole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C660-0068
methyl 6-({[3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}amino)-1,3-benzodioxole-5-carboxylate

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

C660-0068

Molecular Formula

C22H16FN3O5S (C22 H16 FN3 O5 S)

Compound Name

methyl 6-({[3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}amino)-1,3-benzodioxole-5-carboxylate

IUPAC name

methyl 6-[3-(2-fluorophenyl)-1-methyl-1H-thieno[23-c]pyrazole-5-amido]-2H-13-benzodioxole-5-carboxylate

SMILES

Cn(c1c2cc(C(Nc(cc3OCOc3c3)c3C(OC)=O)=O)s1)nc2-c(cccc1)c1F

InChI

InChI=1S/C22H16FN3O5S/c1-26-21-13(19(25-26)11-5-3-4-6-14(11)23)8-18(32-21)20(27)24-15-9-17-16(30-10-31-17)7-12(15)22(28)29-2/h3-9H,10H2,1-2H3,(H,24,27)

InChI Key

QJZXRFHNNXPXHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14779876

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.193

Distribution Coefficient, logD

3.918

Water Solubility, LogSw

-4.34

Polar Surface Area

76.039

Acid Dissociation Constant (pKa)

7.45

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.64

C660-0068 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C660-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C660-0068?
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What is the minimum amount of C660-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C660-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C660-0068
  • 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 C660-0068 available by request