E221-1297 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzamide

E221-1297 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzamide
E221-1297 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E221-1297
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzamide

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

E221-1297

Molecular Formula

C30H28N2O3 (C30 H28 N2 O3)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{2-phenyl-1H,4H,5H,6H,7H,8H-cyclohepta[b]pyrrol-1-yl}benzamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-{2-phenyl-1H4H5H6H7H8H-cyclohepta[b]pyrrol-1-yl}benzamide

SMILES

O=C(c(cc1)ccc1-n1c(-c2ccccc2)cc2c1CCCCC2)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C30H28N2O3/c33-30(31-19-21-11-16-28-29(17-21)35-20-34-28)23-12-14-25(15-13-23)32-26-10-6-2-5-9-24(26)18-27(32)22-7-3-1-4-8-22/h1,3-4,7-8,11-18H,2,5-6,9-10,19-20H2,(H,31,33)

InChI Key

WDNKIYDHCGTIRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14849011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.383

Distribution Coefficient, logD

6.383

Water Solubility, LogSw

-6.08

Polar Surface Area

43.426

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

-2.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.30

E221-1297 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 E221-1297 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E221-1297?
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What is the minimum amount of E221-1297 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E221-1297
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E221-1297
  • 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 E221-1297 available by request