C071-0348 Screening compound: (E)-[1-(4-fluorophenyl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

C071-0348 Screening compound: (E)-[1-(4-fluorophenyl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate
C071-0348 Screening compound: (E)-[1-(4-fluorophenyl)ethylidene]amino 3-{[4-(2H-1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0348
(E)-[1-(4-fluorophenyl)ethylidene]amino 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

C071-0348

Molecular Formula

C23H17F4N3O6S (C23 H17 F4 N3 O6 S)

Compound Name

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

IUPAC name

(E)-[1-(4-fluorophenyl)ethylidene]amino 3-{[4-(2H-13-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propanoate

SMILES

C/C(/c(cc1)ccc1F)=N\OC(CCS(c1nc(-c(cc2)cc3c2OCO3)cc(C(F)(F)F)n1)(=O)=O)=O

InChI

InChI=1S/C23H17F4N3O6S/c1-13(14-2-5-16(24)6-3-14)30-36-21(31)8-9-37(32,33)22-28-17(11-20(29-22)23(25,26)27)15-4-7-18-19(10-15)35-12-34-18/h2-7,10-11H,8-9,12H2,1H3

InChI Key

RLJQKDIBBZUFSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164127

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.347

Distribution Coefficient, logD

4.347

Water Solubility, LogSw

-4.41

Polar Surface Area

94.954

Acid Dissociation Constant (pKa)

21.46

Base Dissociation Constant (pKb)

-2.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

C071-0348 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

MCL1 Targeted Library (12200 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C071-0348 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0348?
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What is the minimum amount of C071-0348 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0348
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0348
  • 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 C071-0348 available by request