K784-9062 Screening compound: N~1~-allyl-3-({[3-(methylsulfanyl)anilino]carbothioyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide

K784-9062 Screening compound: N~1~-allyl-3-({[3-(methylsulfanyl)anilino]carbothioyl}amino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)benzamide
K784-9062 Screening compound: N~1~-allyl-3-({[3-(methylsulfanyl)anilino]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 K784-9062
N~1~-allyl-3-({[3-(methylsulfanyl)anilino]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

K784-9062

Molecular Formula

C29H31N5O2S2 (C29 H31 N5 O2 S2)

Compound Name

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

IUPAC name

3-({[3-(methylsulfanyl)phenyl]carbamothioyl}amino)-4-{6-oxo-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-11-yl}-N-(prop-2-en-1-yl)benzamide

SMILES

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

InChI

InChI=1S/C29H31N5O2S2/c1-3-12-30-28(36)20-10-11-26(24(14-20)32-29(37)31-22-6-4-7-23(15-22)38-2)33-16-19-13-21(18-33)25-8-5-9-27(35)34(25)17-19/h3-11,14-15,19,21H,1,12-13,16-18H2,2H3,(H,30,36)(H2,31,32,37)

InChI Key

PYXZFNBPARKXHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15099309

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.73

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.021

Distribution Coefficient, logD

5.021

Water Solubility, LogSw

-4.72

Polar Surface Area

61.740

Acid Dissociation Constant (pKa)

11.29

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with K784-9062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K784-9062?
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What is the minimum amount of K784-9062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K784-9062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K784-9062
  • 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 K784-9062 available by request