K617-0115 Screening compound: N~1~-{(Z)-2-[4-(diethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}-4-fluorobenzamide

K617-0115 Screening compound: N~1~-{(Z)-2-[4-(diethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}-4-fluorobenzamide
K617-0115 Screening compound: N~1~-{(Z)-2-[4-(diethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K617-0115
N~1~-{(Z)-2-[4-(diethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}-4-fluorobenzamide

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

K617-0115

Molecular Formula

C31H33FN4O3 (C31 H33 FN4 O3)

Compound Name

N~1~-{(Z)-2-[4-(diethylamino)phenyl]-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}-4-fluorobenzamide

IUPAC name

N-[(1Z)-1-[4-(diethylamino)phenyl]-3-oxo-3-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}prop-1-en-2-yl]-4-fluorobenzamide

SMILES

CCN(CC)c1ccc(/C=C(/C(N(CC(C2)CN34)CC2C4=CC=CC3=O)=O)\NC(c(cc2)ccc2F)=O)cc1

InChI

InChI=1S/C31H33FN4O3/c1-3-34(4-2)26-14-8-21(9-15-26)17-27(33-30(38)23-10-12-25(32)13-11-23)31(39)35-18-22-16-24(20-35)28-6-5-7-29(37)36(28)19-22/h5-15,17,22,24H,3-4,16,18-20H2,1-2H3,(H,33,38)

InChI Key

LLXCFZBXGLWROW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656759

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.709

Distribution Coefficient, logD

1.980

Water Solubility, LogSw

-4.35

Polar Surface Area

57.246

Acid Dissociation Constant (pKa)

26.02

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.30

K617-0115 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 K617-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K617-0115?
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What is the minimum amount of K617-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K617-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K617-0115
  • 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 K617-0115 available by request