8013-4420 Screening compound: ethyl 4-[2-(2-chlorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dihydro-1H-pyrrol-1-yl]benzoate

8013-4420 Screening compound: ethyl 4-[2-(2-chlorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dihydro-1H-pyrrol-1-yl]benzoate
8013-4420 Screening compound: ethyl 4-[2-(2-chlorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dihydro-1H-pyrrol-1-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4420
ethyl 4-[2-(2-chlorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dihydro-1H-pyrrol-1-yl]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

8013-4420

Molecular Formula

C28H27ClN2O4 (C28 H27 ClN2 O4)

Compound Name

ethyl 4-[2-(2-chlorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-2,5-dihydro-1H-pyrrol-1-yl]benzoate

IUPAC name

ethyl 4-[2-(2-chlorophenyl)-4-{[4-(ethoxycarbonyl)phenyl]amino}-25-dihydro-1H-pyrrol-1-yl]benzoate

SMILES

CCOC(c(cc1)ccc1NC(C1)=CC(c(cccc2)c2Cl)N1c(cc1)ccc1C(OCC)=O)=O

InChI

InChI=1S/C28H27ClN2O4/c1-3-34-27(32)19-9-13-21(14-10-19)30-22-17-26(24-7-5-6-8-25(24)29)31(18-22)23-15-11-20(12-16-23)28(33)35-4-2/h5-17,26,30H,3-4,18H2,1-2H3/t26-/m0/s1

InChI Key

RVOJWKOISXSAAG-SANMLTNESA-N

MDL Number (MFCD)

MFCD03766601

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.99

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.169

Distribution Coefficient, logD

7.169

Water Solubility, LogSw

-6.37

Polar Surface Area

54.406

Acid Dissociation Constant (pKa)

12.62

Base Dissociation Constant (pKb)

2.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

8013-4420 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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 8013-4420 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4420?
Check Price and Availability of 8013-4420, 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 8013-4420 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4420
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4420
  • 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 8013-4420 available by request