8008-6714 Screening compound: benzyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate

8008-6714 Screening compound: benzyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate
8008-6714 Screening compound: benzyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-6714
benzyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]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

8008-6714

Molecular Formula

C32H23NO4 (C32 H23 NO4)

Compound Name

benzyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate

IUPAC name

benzyl 4-{1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2469(14)1012-hexaen-17-yl}benzoate

SMILES

O=C(c(cc1)ccc1N(C(C(C1C2c3c4cccc3)C4c3c2cccc3)=O)C1=O)OCc1ccccc1

InChI

InChI=1S/C32H23NO4/c34-30-28-26-22-10-4-5-11-23(22)27(25-13-7-6-12-24(25)26)29(28)31(35)33(30)21-16-14-20(15-17-21)32(36)37-18-19-8-2-1-3-9-19/h1-17,26-29H,18H2

InChI Key

AVKNGGQVEJDOCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01174522

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.262

Distribution Coefficient, logD

5.262

Water Solubility, LogSw

-5.71

Polar Surface Area

49.307

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-8.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

15.60

8008-6714 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8008-6714 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-6714?
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What is the minimum amount of 8008-6714 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-6714
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-6714
  • 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 8008-6714 available by request