D399-3114 Screening compound: methyl 4-{[2-(2-methylphenyl)pyrrolidine-1-carbonyl]amino}benzoate

D399-3114 Screening compound: methyl 4-{[2-(2-methylphenyl)pyrrolidine-1-carbonyl]amino}benzoate
D399-3114 Screening compound: methyl 4-{[2-(2-methylphenyl)pyrrolidine-1-carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-3114
methyl 4-{[2-(2-methylphenyl)pyrrolidine-1-carbonyl]amino}benzoate

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

D399-3114

Molecular Formula

C20H22N2O3 (C20 H22 N2 O3)

Compound Name

methyl 4-{[2-(2-methylphenyl)pyrrolidine-1-carbonyl]amino}benzoate

IUPAC name

methyl 4-{[2-(2-methylphenyl)pyrrolidine-1-carbonyl]amino}benzoate

SMILES

Cc1c(C(CCC2)N2C(Nc(cc2)ccc2C(OC)=O)=O)cccc1

InChI

InChI=1S/C20H22N2O3/c1-14-6-3-4-7-17(14)18-8-5-13-22(18)20(24)21-16-11-9-15(10-12-16)19(23)25-2/h3-4,6-7,9-12,18H,5,8,13H2,1-2H3,(H,21,24)/t18-/m0/s1

InChI Key

BJQVQMSYAJGYND-SFHVURJKSA-N

MDL Number (MFCD)

MFCD27583734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.983

Distribution Coefficient, logD

3.983

Water Solubility, LogSw

-4.08

Polar Surface Area

46.670

Acid Dissociation Constant (pKa)

13.02

Base Dissociation Constant (pKb)

-2.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

D399-3114 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D399-3114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-3114?
Check Price and Availability of D399-3114, 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 D399-3114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-3114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-3114
  • 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 D399-3114 available by request