K784-9079 Screening compound: 3-{[(3,5-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(2-thienylmethyl)benzamide

K784-9079 Screening compound: 3-{[(3,5-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(2-thienylmethyl)benzamide
K784-9079 Screening compound: 3-{[(3,5-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(2-thienylmethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K784-9079
3-{[(3,5-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(2-thienylmethyl)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

K784-9079

Molecular Formula

C32H33N5O2S2 (C32 H33 N5 O2 S2)

Compound Name

3-{[(3,5-dimethylanilino)carbothioyl]amino}-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-(2-thienylmethyl)benzamide

IUPAC name

3-{[(35-dimethylphenyl)carbamothioyl]amino}-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-[(thiophen-2-yl)methyl]benzamide

SMILES

Cc1cc(NC(Nc(cc(cc2)C(NCc3cccs3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=S)cc(C)c1

InChI

InChI=1S/C32H33N5O2S2/c1-20-11-21(2)13-25(12-20)34-32(40)35-27-15-23(31(39)33-16-26-5-4-10-41-26)8-9-29(27)36-17-22-14-24(19-36)28-6-3-7-30(38)37(28)18-22/h3-13,15,22,24H,14,16-19H2,1-2H3,(H,33,39)(H2,34,35,40)

InChI Key

GMBKKGQVINPGIL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15099324

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

583.78

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

6.399

Distribution Coefficient, logD

6.398

Water Solubility, LogSw

-5.57

Polar Surface Area

62.645

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.10

K784-9079 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with K784-9079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-9079?
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What is the minimum amount of K784-9079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-9079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-9079
  • 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 K784-9079 available by request