1545-0306 Screening compound: {4-METHYL-5-OXO-8,11-DIOXA-2,6-DIAZATRICYCLO[7.2.1.0^(2,7)]DODECA-3,6-DIEN-10-YL}METHYL BENZOATE

1545-0306 Screening compound: {4-METHYL-5-OXO-8,11-DIOXA-2,6-DIAZATRICYCLO[7.2.1.0^(2,7)]DODECA-3,6-DIEN-10-YL}METHYL BENZOATE
1545-0306 Screening compound: {4-METHYL-5-OXO-8,11-DIOXA-2,6-DIAZATRICYCLO[7.2.1.0^(2,7)]DODECA-3,6-DIEN-10-YL}METHYL BENZOATE alternative view

Chemical Structure Depiction of ChemDiv screening compound 1545-0306
{4-METHYL-5-OXO-8,11-DIOXA-2,6-DIAZATRICYCLO[7.2.1.0^(2,7)]DODECA-3,6-DIEN-10-YL}METHYL 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

1545-0306

Molecular Formula

C17H16N2O5 (C17 H16 N2 O5)

Compound Name

{4-METHYL-5-OXO-8,11-DIOXA-2,6-DIAZATRICYCLO[7.2.1.0^(2,7)]DODECA-3,6-DIEN-10-YL}METHYL BENZOATE

IUPAC name

[(1R9S10R)-4-methyl-5-oxo-811-dioxa-26-diazatricyclo[7.2.1.0^{27}]dodeca-36-dien-10-yl]methyl benzoate

SMILES

CC1=CN([C@H](C2)O[C@@H](COC(c3ccccc3)=O)[C@@H]2O2)C2=NC1=O

InChI

InChI=1S/C17H16N2O5/c1-10-8-19-14-7-12(24-17(19)18-15(10)20)13(23-14)9-22-16(21)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3/t12-,13-,14-/m1/s1

InChI Key

WUQUVOAMQGVMKB-MGPQQGTHSA-N

MDL Number (MFCD)

MFCD01332880

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.32

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

1.819

Distribution Coefficient, logD

1.819

Water Solubility, LogSw

-1.92

Polar Surface Area

62.840

Acid Dissociation Constant (pKa)

26.48

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

35.30

1545-0306 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Nucleoside Mimetics Library (2197 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
Therapeutical areas:
  • Antiviral
  • Infections
  • Cancer
  • Immune system

References: we are preparing a list of scientific research reports with 1545-0306 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1545-0306?
Check Price and Availability of 1545-0306, 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 1545-0306 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1545-0306
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1545-0306
  • 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 1545-0306 available by request