K617-0082 Screening compound: 5-bromo-N~3~-{(Z)-2-(4-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}nicotinamide

K617-0082 Screening compound: 5-bromo-N~3~-{(Z)-2-(4-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}nicotinamide
K617-0082 Screening compound: 5-bromo-N~3~-{(Z)-2-(4-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K617-0082
5-bromo-N~3~-{(Z)-2-(4-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}nicotinamide

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

K617-0082

Molecular Formula

C26H22BrFN4O3 (C26 H22 BrFN4 O3)

Compound Name

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

IUPAC name

5-bromo-N-[(1Z)-1-(4-fluorophenyl)-3-oxo-3-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}prop-1-en-2-yl]pyridine-3-carboxamide

SMILES

O=C(/C(/NC(c1cc(Br)cnc1)=O)=C/c(cc1)ccc1F)N(CC(C1)CN23)CC1C3=CC=CC2=O

InChI

InChI=1S/C26H22BrFN4O3/c27-20-10-18(11-29-12-20)25(34)30-22(9-16-4-6-21(28)7-5-16)26(35)31-13-17-8-19(15-31)23-2-1-3-24(33)32(23)14-17/h1-7,9-12,17,19H,8,13-15H2,(H,30,34)

InChI Key

BXFCAGPBABQWNA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.814

Distribution Coefficient, logD

0.786

Water Solubility, LogSw

-3.90

Polar Surface Area

64.118

Acid Dissociation Constant (pKa)

26.02

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.10

K617-0082 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K617-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K617-0082?
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What is the minimum amount of K617-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K617-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K617-0082
  • 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 K617-0082 available by request