J100-0141 Screening compound: (3R)-3-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

J100-0141 Screening compound: (3R)-3-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
J100-0141 Screening compound: (3R)-3-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J100-0141
(3R)-3-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

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

J100-0141

Molecular Formula

C21H21FN4O3 (C21 H21 FN4 O3)

Compound Name

(3R)-3-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

IUPAC name

(3R)-3-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-2345-tetrahydro-1H-14-benzodiazepine-25-dione

SMILES

O=C(C[C@H](C(Nc1c2cccc1)=O)NC2=O)N(CC1)CCN1c(cc1)ccc1F

InChI

InChI=1S/C21H21FN4O3/c22-14-5-7-15(8-6-14)25-9-11-26(12-10-25)19(27)13-18-21(29)23-17-4-2-1-3-16(17)20(28)24-18/h1-8,18H,9-13H2,(H,23,29)(H,24,28)/t18-/m1/s1

InChI Key

BSZCNWYLMQCPCT-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.726

Distribution Coefficient, logD

1.714

Water Solubility, LogSw

-2.53

Polar Surface Area

70.603

Acid Dissociation Constant (pKa)

8.94

Base Dissociation Constant (pKb)

5.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

J100-0141 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J100-0141 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J100-0141?
Check Price and Availability of J100-0141, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J100-0141 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J100-0141
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J100-0141
  • 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 J100-0141 available by request