K786-0414 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K786-0414 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K786-0414 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-0414
N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[(3,4-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)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

K786-0414

Molecular Formula

C36H37N5O4S (C36 H37 N5 O4 S)

Compound Name

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

IUPAC name

N-[(23-dihydro-14-benzodioxin-2-yl)methyl]-3-{[(34-dimethylphenyl)carbamothioyl]amino}-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}benzamide

SMILES

Cc(cc1)c(C)cc1NC(Nc(cc(cc1)C(NCC2Oc(cccc3)c3OC2)=O)c1N(CC(C1)CN23)CC1C3=CC=CC2=O)=S

InChI

InChI=1S/C36H37N5O4S/c1-22-10-12-27(14-23(22)2)38-36(46)39-29-16-25(35(43)37-17-28-21-44-32-7-3-4-8-33(32)45-28)11-13-31(29)40-18-24-15-26(20-40)30-6-5-9-34(42)41(30)19-24/h3-14,16,24,26,28H,15,17-21H2,1-2H3,(H,37,43)(H2,38,39,46)

InChI Key

RPPUZINSXCRMEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15099806

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

635.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.581

Distribution Coefficient, logD

6.581

Water Solubility, LogSw

-5.65

Polar Surface Area

77.306

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

30.60

K786-0414 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K786-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-0414?
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What is the minimum amount of K786-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-0414
  • 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 K786-0414 available by request