3076-0478 Screening compound: N~1~-{(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

3076-0478 Screening compound: N~1~-{(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide
3076-0478 Screening compound: N~1~-{(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3076-0478
N~1~-{(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

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

3076-0478

Molecular Formula

C29H27N3O6 (C29 H27 N3 O6)

Compound Name

N~1~-{(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

IUPAC name

N-[(1Z)-1-(7-methoxy-2H-13-benzodioxol-5-yl)-3-oxo-3-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}prop-1-en-2-yl]benzamide

SMILES

COc1c2OCOc2cc(/C=C(/C(N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)\NC(c2ccccc2)=O)c1

InChI

InChI=1S/C29H27N3O6/c1-36-24-12-18(13-25-27(24)38-17-37-25)11-22(30-28(34)20-6-3-2-4-7-20)29(35)31-14-19-10-21(16-31)23-8-5-9-26(33)32(23)15-19/h2-9,11-13,19,21H,10,14-17H2,1H3,(H,30,34)

InChI Key

IXUGOONUQLYOHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02041696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.662

Distribution Coefficient, logD

2.453

Water Solubility, LogSw

-4.04

Polar Surface Area

78.940

Acid Dissociation Constant (pKa)

6.22

Base Dissociation Constant (pKb)

5.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

3076-0478 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3076-0478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3076-0478?
Check Price and Availability of 3076-0478, 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 3076-0478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3076-0478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3076-0478
  • 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 3076-0478 available by request