2170-0001 Screening compound: 16,18-dioxo-17-{4-[(E)-2-phenyl-1-diazenyl]phenyl}-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

2170-0001 Screening compound: 16,18-dioxo-17-{4-[(E)-2-phenyl-1-diazenyl]phenyl}-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
2170-0001 Screening compound: 16,18-dioxo-17-{4-[(E)-2-phenyl-1-diazenyl]phenyl}-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 2170-0001
16,18-dioxo-17-{4-[(E)-2-phenyl-1-diazenyl]phenyl}-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

2170-0001

Molecular Formula

C31H21N3O3 (C31 H21 N3 O3)

Compound Name

16,18-dioxo-17-{4-[(E)-2-phenyl-1-diazenyl]phenyl}-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

1618-dioxo-17-{4-[(1E)-2-phenyldiazen-1-yl]phenyl}-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)ccc4/N=N/c4ccccc4)=O)C3=O)(c3c2cccc3)c2c1cccc2

InChI

InChI=1S/C31H21N3O3/c35-18-31-24-12-6-4-10-22(24)26(23-11-5-7-13-25(23)31)27-28(31)30(37)34(29(27)36)21-16-14-20(15-17-21)33-32-19-8-2-1-3-9-19/h1-18,26-28H

InChI Key

LMUBYGYMRZCQLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01176514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.175

Distribution Coefficient, logD

5.175

Water Solubility, LogSw

-5.40

Polar Surface Area

64.296

Acid Dissociation Constant (pKa)

10.98

Base Dissociation Constant (pKb)

-2.53

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

12.90

2170-0001 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 2170-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 2170-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2170-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2170-0001
  • 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 2170-0001 available by request