C071-0351 Screening compound: cyclohexylideneamino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

C071-0351 Screening compound: cyclohexylideneamino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate
C071-0351 Screening compound: cyclohexylideneamino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0351
cyclohexylideneamino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

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

C071-0351

Molecular Formula

C21H20F3N3O6S (C21 H20 F3 N3 O6 S)

Compound Name

cyclohexylideneamino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

IUPAC name

cyclohexylideneamino 3-{[4-(2H-13-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

SMILES

O=C(CCS(c1nc(-c(cc2)cc3c2OCO3)cc(C(F)(F)F)n1)(=O)=O)ON=C1CCCCC1

InChI

InChI=1S/C21H20F3N3O6S/c22-21(23,24)18-11-15(13-6-7-16-17(10-13)32-12-31-16)25-20(26-18)34(29,30)9-8-19(28)33-27-14-4-2-1-3-5-14/h6-7,10-11H,1-5,8-9,12H2

InChI Key

WALWFOOCEOWRQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164129

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.506

Distribution Coefficient, logD

3.506

Water Solubility, LogSw

-3.84

Polar Surface Area

95.895

Acid Dissociation Constant (pKa)

21.46

Base Dissociation Constant (pKb)

-1.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

C071-0351 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C071-0351 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0351?
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What is the minimum amount of C071-0351 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0351
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0351
  • 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 C071-0351 available by request