J007-0441 Screening compound: ethyl 4-{[2-(2-chlorophenyl)azepane-1-carbonyl]amino}benzoate

J007-0441 Screening compound: ethyl 4-{[2-(2-chlorophenyl)azepane-1-carbonyl]amino}benzoate
J007-0441 Screening compound: ethyl 4-{[2-(2-chlorophenyl)azepane-1-carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J007-0441
ethyl 4-{[2-(2-chlorophenyl)azepane-1-carbonyl]amino}benzoate

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

J007-0441

Molecular Formula

C22H25ClN2O3 (C22 H25 ClN2 O3)

Compound Name

ethyl 4-{[2-(2-chlorophenyl)azepane-1-carbonyl]amino}benzoate

IUPAC name

ethyl 4-{[2-(2-chlorophenyl)azepane-1-carbonyl]amino}benzoate

SMILES

CCOC(c(cc1)ccc1NC(N(CCCCC1)C1c(cccc1)c1Cl)=O)=O

InChI

InChI=1S/C22H25ClN2O3/c1-2-28-21(26)16-11-13-17(14-12-16)24-22(27)25-15-7-3-4-10-20(25)18-8-5-6-9-19(18)23/h5-6,8-9,11-14,20H,2-4,7,10,15H2,1H3,(H,24,27)/t20-/m0/s1

InChI Key

JCMADOXGFLXRPD-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD27216069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.697

Distribution Coefficient, logD

5.697

Water Solubility, LogSw

-5.89

Polar Surface Area

46.215

Acid Dissociation Constant (pKa)

13.19

Base Dissociation Constant (pKb)

-0.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

J007-0441 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J007-0441 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J007-0441?
Check Price and Availability of J007-0441, 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 J007-0441 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J007-0441
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J007-0441
  • 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 J007-0441 available by request