C721-0085 Screening compound: ethyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxylate

C721-0085 Screening compound: ethyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxylate
C721-0085 Screening compound: ethyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C721-0085
ethyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-2,4-dimethyl-5-phenyl-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

C721-0085

Molecular Formula

C25H26N2O5 (C25 H26 N2 O5)

Compound Name

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

IUPAC name

ethyl 1-({[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}methyl)-24-dimethyl-5-phenyl-1H-pyrrole-3-carboxylate

SMILES

CCOC(c1c(C)n(CC(NCc(cc2)cc3c2OCO3)=O)c(-c2ccccc2)c1C)=O

InChI

InChI=1S/C25H26N2O5/c1-4-30-25(29)23-16(2)24(19-8-6-5-7-9-19)27(17(23)3)14-22(28)26-13-18-10-11-20-21(12-18)32-15-31-20/h5-12H,4,13-15H2,1-3H3,(H,26,28)

InChI Key

HMCWYHLLLPXAOB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14787916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.085

Distribution Coefficient, logD

4.085

Water Solubility, LogSw

-4.26

Polar Surface Area

63.034

Acid Dissociation Constant (pKa)

14.39

Base Dissociation Constant (pKb)

-0.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

C721-0085 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with C721-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C721-0085?
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What is the minimum amount of C721-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C721-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C721-0085
  • 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 C721-0085 available by request