E786-1269 Screening compound: ethyl 2,5-dimethyl-1-[(4-{[(pyridin-3-yl)methyl]carbamoyl}cyclohexyl)methyl]-1H-pyrrole-3-carboxylate

E786-1269 Screening compound: ethyl 2,5-dimethyl-1-[(4-{[(pyridin-3-yl)methyl]carbamoyl}cyclohexyl)methyl]-1H-pyrrole-3-carboxylate
E786-1269 Screening compound: ethyl 2,5-dimethyl-1-[(4-{[(pyridin-3-yl)methyl]carbamoyl}cyclohexyl)methyl]-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E786-1269
ethyl 2,5-dimethyl-1-[(4-{[(pyridin-3-yl)methyl]carbamoyl}cyclohexyl)methyl]-1H-pyrrole-3-carboxylate

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

E786-1269

Molecular Formula

C23H31N3O3 (C23 H31 N3 O3)

Compound Name

ethyl 2,5-dimethyl-1-[(4-{[(pyridin-3-yl)methyl]carbamoyl}cyclohexyl)methyl]-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 25-dimethyl-1-[(4-{[(pyridin-3-yl)methyl]carbamoyl}cyclohexyl)methyl]-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)n(CC(CC2)CCC2C(NCc2cnccc2)=O)c(C)c1)=O

InChI

InChI=1S/C23H31N3O3/c1-4-29-23(28)21-12-16(2)26(17(21)3)15-18-7-9-20(10-8-18)22(27)25-14-19-6-5-11-24-13-19/h5-6,11-13,18,20H,4,7-10,14-15H2,1-3H3,(H,25,27)

InChI Key

QEQZAIOHKFSBGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14918896

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.211

Distribution Coefficient, logD

3.209

Water Solubility, LogSw

-3.01

Polar Surface Area

57.037

Acid Dissociation Constant (pKa)

13.36

Base Dissociation Constant (pKb)

5.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.20

E786-1269 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

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

CNS Targets (44014 compounds)

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E786-1269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E786-1269?
Check Price and Availability of E786-1269, 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 E786-1269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E786-1269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E786-1269
  • 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 E786-1269 available by request