J031-1835 Screening compound: N-[3-methoxy-4-(1H-pyrrol-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

J031-1835 Screening compound: N-[3-methoxy-4-(1H-pyrrol-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
J031-1835 Screening compound: N-[3-methoxy-4-(1H-pyrrol-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1835
N-[3-methoxy-4-(1H-pyrrol-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

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

J031-1835

Molecular Formula

C21H20N2O4 (C21 H20 N2 O4)

Compound Name

N-[3-methoxy-4-(1H-pyrrol-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

IUPAC name

N-[3-methoxy-4-(1H-pyrrol-1-yl)phenyl]-34-dihydro-2H-15-benzodioxepine-7-carboxamide

SMILES

COc(cc(cc1)NC(c(cc2)cc3c2OCCCO3)=O)c1-n1cccc1

InChI

InChI=1S/C21H20N2O4/c1-25-19-14-16(6-7-17(19)23-9-2-3-10-23)22-21(24)15-5-8-18-20(13-15)27-12-4-11-26-18/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,22,24)

InChI Key

DLKGIOVYLFLZBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221101

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.362

Distribution Coefficient, logD

3.362

Water Solubility, LogSw

-3.62

Polar Surface Area

50.799

Acid Dissociation Constant (pKa)

10.93

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.05

J031-1835 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Immunological Library (6760 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1835 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1835?
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What is the minimum amount of J031-1835 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1835
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1835
  • 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 J031-1835 available by request