K617-0073 Screening compound: 4-butoxy-N~1~-{(E)-2-(3-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

K617-0073 Screening compound: 4-butoxy-N~1~-{(E)-2-(3-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide
K617-0073 Screening compound: 4-butoxy-N~1~-{(E)-2-(3-fluorophenyl)-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 K617-0073
4-butoxy-N~1~-{(E)-2-(3-fluorophenyl)-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

K617-0073

Molecular Formula

C31H32FN3O4 (C31 H32 FN3 O4)

Compound Name

4-butoxy-N~1~-{(E)-2-(3-fluorophenyl)-1-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)carbonyl]-1-ethenyl}benzamide

IUPAC name

4-butoxy-N-[(1E)-1-(3-fluorophenyl)-3-oxo-3-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}prop-1-en-2-yl]benzamide

SMILES

CCCCOc(cc1)ccc1C(N/C(/C(N(CC(C1)CN23)CC1C3=CC=CC2=O)=O)=C/c1cccc(F)c1)=O

InChI

InChI=1S/C31H32FN3O4/c1-2-3-14-39-26-12-10-23(11-13-26)30(37)33-27(17-21-6-4-7-25(32)16-21)31(38)34-18-22-15-24(20-34)28-8-5-9-29(36)35(28)19-22/h4-13,16-17,22,24H,2-3,14-15,18-20H2,1H3,(H,33,37)

InChI Key

KHCNIGOSXCQJOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656736

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.324

Distribution Coefficient, logD

2.898

Water Solubility, LogSw

-5.24

Polar Surface Area

61.928

Acid Dissociation Constant (pKa)

4.98

Base Dissociation Constant (pKb)

4.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.30

K617-0073 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 K617-0073 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K617-0073?
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What is the minimum amount of K617-0073 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K617-0073
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K617-0073
  • 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 K617-0073 available by request