K784-9067 Screening compound: 3-({[3-(methylsulfanyl)anilino]carbothioyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide

K784-9067 Screening compound: 3-({[3-(methylsulfanyl)anilino]carbothioyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide
K784-9067 Screening compound: 3-({[3-(methylsulfanyl)anilino]carbothioyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K784-9067
3-({[3-(methylsulfanyl)anilino]carbothioyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)-N~1~-phenethylbenzamide

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

K784-9067

Molecular Formula

C34H35N5O2S2 (C34 H35 N5 O2 S2)

Compound Name

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

IUPAC name

3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-(2-phenylethyl)benzamide

SMILES

CSc1cccc(NC(Nc(cc(cc2)C(NCCc3ccccc3)=O)c2N(CC(C2)CN34)CC2C4=CC=CC3=O)=S)c1

InChI

InChI=1S/C34H35N5O2S2/c1-43-28-10-5-9-27(19-28)36-34(42)37-29-18-25(33(41)35-16-15-23-7-3-2-4-8-23)13-14-31(29)38-20-24-17-26(22-38)30-11-6-12-32(40)39(30)21-24/h2-14,18-19,24,26H,15-17,20-22H2,1H3,(H,35,41)(H2,36,37,42)

InChI Key

PWYPMZLTIDJPHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15099314

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

609.82

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.125

Distribution Coefficient, logD

6.125

Water Solubility, LogSw

-5.50

Polar Surface Area

61.468

Acid Dissociation Constant (pKa)

11.29

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.50

K784-9067 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K784-9067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-9067?
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What is the minimum amount of K784-9067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-9067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-9067
  • 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 K784-9067 available by request