K087-0543 Screening compound: N~1~-[(E)-1-{[2-((E)-1-{4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)methyl]phenyl}methylidene)hydrazino]carbonyl}-2-(4-methoxyphenyl)-1-ethenyl]benzamide

Chemical Structure Depiction of ChemDiv screening compound K087-0543
N~1~-[(E)-1-{[2-((E)-1-{4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)methyl]phenyl}methylidene)hydrazino]carbonyl}-2-(4-methoxyphenyl)-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K087-0543

Molecular Formula

C₃₈H₃₉N₅O₅ (C38 H39 N5 O5)

Compound Name

N~1~-[(E)-1-{[2-((E)-1-{4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)methyl]phenyl}methylidene)hydrazino]carbonyl}-2-(4-methoxyphenyl)-1-ethenyl]benzamide

IUPAC name

N-[(1E)-1-{N'-[(E)-[4-ethoxy-3-({6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}methyl)phenyl]methylidene]hydrazinecarbonyl}-2-(4-methoxyphenyl)eth-1-en-1-yl]benzamide

SMILES

CCOc1c(CN(CC(C2)CN34)CC2C4=CC=CC3=O)cc(/C=N/NC(/C(/NC(c2ccccc2)=O)=C\c(cc2)ccc2OC)=O)cc1

InChI

InChI=1S/C38H39N5O5/c1-3-48-35-17-14-27(18-31(35)25-42-22-28-19-30(24-42)34-10-7-11-36(44)43(34)23-28)21-39-41-38(46)33(20-26-12-15-32(47-2)16-13-26)40-37(45)29-8-5-4-6-9-29/h4-18,20-21,28,30H,3,19,22-25H2,1-2H3,(H,40,45)(H,41,46)

InChI Key

BFBCGMBXMZGPHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02656699

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

645.76

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.383

Distribution Coefficient, logD

5.383

Water Solubility, LogSw

-5.41

Polar Surface Area

91.664

Acid Dissociation Constant (pK_a)

5.53

Base Dissociation Constant (pK_b)

7.60

Number of Chiral Centers

2.00

Percent sp³ carbon bonding

26.30

K087-0543 in Drug Discovery

Included in Screening Libraries

CORONAVIRUS Library (20774 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

PLpro Library (6343 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Otorhinolaryngologic
Cardiovascular
Metabolic
Antiviral
Infections
Immune system

Targets:

Kinases

References: we are preparing a list of scientific research reports with K087-0543 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K087-0543?
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What is the minimum amount of K087-0543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K087-0543
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for K087-0543

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 K087-0543 available by request