C714-0646 Screening compound: 2-(furan-2-yl)-5-[(4-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

C714-0646 Screening compound: 2-(furan-2-yl)-5-[(4-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
C714-0646 Screening compound: 2-(furan-2-yl)-5-[(4-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0646
2-(furan-2-yl)-5-[(4-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

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

C714-0646

Molecular Formula

C20H16N2O4S (C20 H16 N2 O4 S)

Compound Name

2-(furan-2-yl)-5-[(4-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

IUPAC name

2-(furan-2-yl)-5-[(4-nitrophenyl)methyl]-2345-tetrahydro-15-benzothiazepin-4-one

SMILES

[O-][N+](c1ccc(CN(c(cccc2)c2SC(C2)c3ccco3)C2=O)cc1)=O

InChI

InChI=1S/C20H16N2O4S/c23-20-12-19(17-5-3-11-26-17)27-18-6-2-1-4-16(18)21(20)13-14-7-9-15(10-8-14)22(24)25/h1-11,19H,12-13H2/t19-/m0/s1

InChI Key

ZLFDGQRVHCDECZ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD05893623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.508

Distribution Coefficient, logD

4.508

Water Solubility, LogSw

-4.42

Polar Surface Area

57.638

Acid Dissociation Constant (pKa)

22.36

Base Dissociation Constant (pKb)

-6.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

C714-0646 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C714-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0646?
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What is the minimum amount of C714-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0646
  • 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 C714-0646 available by request