G799-0064 Screening compound: ethyl 3,5-dimethyl-4-({[(4-methylphenyl)methyl]({[3-(methylsulfanyl)phenyl]carbamoyl})amino}methyl)-1H-pyrrole-2-carboxylate

G799-0064 Screening compound: ethyl 3,5-dimethyl-4-({[(4-methylphenyl)methyl]({[3-(methylsulfanyl)phenyl]carbamoyl})amino}methyl)-1H-pyrrole-2-carboxylate
G799-0064 Screening compound: ethyl 3,5-dimethyl-4-({[(4-methylphenyl)methyl]({[3-(methylsulfanyl)phenyl]carbamoyl})amino}methyl)-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G799-0064
ethyl 3,5-dimethyl-4-({[(4-methylphenyl)methyl]({[3-(methylsulfanyl)phenyl]carbamoyl})amino}methyl)-1H-pyrrole-2-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

G799-0064

Molecular Formula

C26H31N3O3S (C26 H31 N3 O3 S)

Compound Name

ethyl 3,5-dimethyl-4-({[(4-methylphenyl)methyl]({[3-(methylsulfanyl)phenyl]carbamoyl})amino}methyl)-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 35-dimethyl-4-({[(4-methylphenyl)methyl]({[3-(methylsulfanyl)phenyl]carbamoyl})amino}methyl)-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1c(C)c(CN(Cc2ccc(C)cc2)C(Nc2cccc(SC)c2)=O)c(C)[nH]1)=O

InChI

InChI=1S/C26H31N3O3S/c1-6-32-25(30)24-18(3)23(19(4)27-24)16-29(15-20-12-10-17(2)11-13-20)26(31)28-21-8-7-9-22(14-21)33-5/h7-14,27H,6,15-16H2,1-5H3,(H,28,31)

InChI Key

SMRHAFPWJQYBGU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27160514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.516

Distribution Coefficient, logD

5.516

Water Solubility, LogSw

-5.40

Polar Surface Area

56.734

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

G799-0064 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G799-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G799-0064?
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What is the minimum amount of G799-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G799-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G799-0064
  • 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 G799-0064 available by request