0389-0713 Screening compound: N~1~-{2-[6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-(4-phenoxyphenyl)-1-adamantanecarboxamide

0389-0713 Screening compound: N~1~-{2-[6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-(4-phenoxyphenyl)-1-adamantanecarboxamide
0389-0713 Screening compound: N~1~-{2-[6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-(4-phenoxyphenyl)-1-adamantanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0389-0713
N~1~-{2-[6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-(4-phenoxyphenyl)-1-adamantanecarboxamide

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

0389-0713

Molecular Formula

C37H33BrN2O4 (C37 H33 BrN2 O4)

Compound Name

N~1~-{2-[6-bromo-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]ethyl}-N~1~-(4-phenoxyphenyl)-1-adamantanecarboxamide

IUPAC name

N-(2-{8-bromo-24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(12)579(13)10-pentaen-3-yl}ethyl)-N-(4-phenoxyphenyl)adamantane-1-carboxamide

SMILES

O=C(C1(CC(C2)C3)CC3CC2C1)N(CCN(C(c(cccc12)c1c1ccc2Br)=O)C1=O)c(cc1)ccc1Oc1ccccc1

InChI

InChI=1S/C37H33BrN2O4/c38-32-14-13-31-33-29(32)7-4-8-30(33)34(41)40(35(31)42)16-15-39(26-9-11-28(12-10-26)44-27-5-2-1-3-6-27)36(43)37-20-23-17-24(21-37)19-25(18-23)22-37/h1-14,23-25H,15-22H2

InChI Key

BSTHJEZSYQUHKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01930688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

649.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

9.103

Distribution Coefficient, logD

9.103

Water Solubility, LogSw

-6.77

Polar Surface Area

51.214

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.40

0389-0713 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

MCL1 Targeted Library (12200 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0389-0713 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0389-0713?
Check Price and Availability of 0389-0713, 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 0389-0713 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0389-0713
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0389-0713
  • 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 0389-0713 available by request