8003-6670 Screening compound: 17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

8003-6670 Screening compound: 17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
8003-6670 Screening compound: 17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-6670
17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

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

8003-6670

Molecular Formula

C25H16BrNO3 (C25 H16 BrNO3)

Compound Name

17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

IUPAC name

17-(4-bromophenyl)-1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-24691113-hexaene-1-carbaldehyde

SMILES

O=CC(C(C(C12)C(N3c(cc4)ccc4Br)=O)C3=O)(c3c2cccc3)c2c1cccc2

InChI

InChI=1S/C25H16BrNO3/c26-14-9-11-15(12-10-14)27-23(29)21-20-16-5-1-3-7-18(16)25(13-28,22(21)24(27)30)19-8-4-2-6-17(19)20/h1-13,20-22H

InChI Key

XZAHUDXDUCBUOK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00577912

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.021

Distribution Coefficient, logD

4.021

Water Solubility, LogSw

-4.47

Polar Surface Area

42.609

Acid Dissociation Constant (pKa)

10.98

Base Dissociation Constant (pKb)

-8.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

8003-6670 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8003-6670 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-6670?
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What is the minimum amount of 8003-6670 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-6670
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-6670
  • 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 8003-6670 available by request