D399-0577 Screening compound: 1-(6-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

D399-0577 Screening compound: 1-(6-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
D399-0577 Screening compound: 1-(6-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-0577
1-(6-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-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

D399-0577

Molecular Formula

C20H21FN2O4S (C20 H21 FN2 O4 S)

Compound Name

1-(6-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

IUPAC name

1-(6-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-34-dihydro-2H-14-benzoxazin-4-yl)ethan-1-one

SMILES

CC(N1c(cc(cc2)S(N(CCC3)C3c3cc(F)ccc3)(=O)=O)c2OCC1)=O

InChI

InChI=1S/C20H21FN2O4S/c1-14(24)22-10-11-27-20-8-7-17(13-19(20)22)28(25,26)23-9-3-6-18(23)15-4-2-5-16(21)12-15/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3/t18-/m0/s1

InChI Key

NHKHUYZVAVQPAS-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14826513

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.46

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

2.820

Distribution Coefficient, logD

2.820

Water Solubility, LogSw

-3.37

Polar Surface Area

56.518

Acid Dissociation Constant (pKa)

23.05

Base Dissociation Constant (pKb)

-2.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

D399-0577 in Drug Discovery

Included in Screening Libraries

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D399-0577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-0577?
Check Price and Availability of D399-0577, 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 D399-0577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-0577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-0577
  • 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 D399-0577 available by request