K906-3226 Screening compound: ethyl 5-(4-fluorophenyl)-1-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate

K906-3226 Screening compound: ethyl 5-(4-fluorophenyl)-1-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate
K906-3226 Screening compound: ethyl 5-(4-fluorophenyl)-1-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K906-3226
ethyl 5-(4-fluorophenyl)-1-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-2-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

K906-3226

Molecular Formula

C25H27FN2O4 (C25 H27 FN2 O4)

Compound Name

ethyl 5-(4-fluorophenyl)-1-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate

IUPAC name

ethyl 5-(4-fluorophenyl)-1-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)-2-methyl-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)n(CCC(NCc2cc(OC)ccc2)=O)c(-c(cc2)ccc2F)c1)=O

InChI

InChI=1S/C25H27FN2O4/c1-4-32-25(30)22-15-23(19-8-10-20(26)11-9-19)28(17(22)2)13-12-24(29)27-16-18-6-5-7-21(14-18)31-3/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,27,29)

InChI Key

XGOAZTGECRVDGH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15113240

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.804

Distribution Coefficient, logD

4.804

Water Solubility, LogSw

-4.53

Polar Surface Area

53.665

Acid Dissociation Constant (pKa)

13.17

Base Dissociation Constant (pKb)

-0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

K906-3226 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 K906-3226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K906-3226?
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What is the minimum amount of K906-3226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K906-3226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K906-3226
  • 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 K906-3226 available by request