K617-0149 Screening compound: N~1~-{(Z)-2-(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}-2-chlorobenzamide

K617-0149 Screening compound: N~1~-{(Z)-2-(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}-2-chlorobenzamide
K617-0149 Screening compound: N~1~-{(Z)-2-(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}-2-chlorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K617-0149
N~1~-{(Z)-2-(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}-2-chlorobenzamide

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

K617-0149

Molecular Formula

C28H24ClN3O5 (C28 H24 ClN3 O5)

Compound Name

N~1~-{(Z)-2-(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}-2-chlorobenzamide

IUPAC name

N-[(1Z)-1-(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]-2-chlorobenzamide

SMILES

O=C(/C(/NC(c(cccc1)c1Cl)=O)=C/c(cc1)cc2c1OCO2)N(CC(C1)CN23)CC1C3=CC=CC2=O

InChI

InChI=1S/C28H24ClN3O5/c29-21-5-2-1-4-20(21)27(34)30-22(11-17-8-9-24-25(12-17)37-16-36-24)28(35)31-13-18-10-19(15-31)23-6-3-7-26(33)32(23)14-18/h1-9,11-12,18-19H,10,13-16H2,(H,30,34)

InChI Key

GGSXRSVWUFRYHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.97

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.222

Distribution Coefficient, logD

1.795

Water Solubility, LogSw

-4.55

Polar Surface Area

71.626

Acid Dissociation Constant (pKa)

4.98

Base Dissociation Constant (pKb)

-3.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

K617-0149 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K617-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K617-0149?
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What is the minimum amount of K617-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K617-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K617-0149
  • 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 K617-0149 available by request