K786-0424 Screening compound: 3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(1-phenylethyl)benzamide

K786-0424 Screening compound: 3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(1-phenylethyl)benzamide
K786-0424 Screening compound: 3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(1-phenylethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-0424
3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(1-phenylethyl)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

K786-0424

Molecular Formula

C35H37N5O2S (C35 H37 N5 O2 S)

Compound Name

3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(1-phenylethyl)benzamide

IUPAC name

3-{[(34-dimethylphenyl)carbamothioyl]amino}-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-(1-phenylethyl)benzamide

SMILES

CC(c1ccccc1)NC(c(cc1)cc(NC(Nc2cc(C)c(C)cc2)=S)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=O

InChI

InChI=1S/C35H37N5O2S/c1-22-12-14-29(16-23(22)2)37-35(43)38-30-18-27(34(42)36-24(3)26-8-5-4-6-9-26)13-15-32(30)39-19-25-17-28(21-39)31-10-7-11-33(41)40(31)20-25/h4-16,18,24-25,28H,17,19-21H2,1-3H3,(H,36,42)(H2,37,38,43)

InChI Key

ZSNXZANYDXRGTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15099814

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

591.78

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.978

Distribution Coefficient, logD

6.977

Water Solubility, LogSw

-5.60

Polar Surface Area

60.790

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

28.60

K786-0424 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K786-0424 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-0424?
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What is the minimum amount of K786-0424 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-0424
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-0424
  • 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 K786-0424 available by request