K786-1335 Screening compound: methyl 3-{[(3-chloro-4-methylphenyl)carbamothioyl]amino}-4-[(4-fluorophenyl)sulfanyl]benzoate

K786-1335 Screening compound: methyl 3-{[(3-chloro-4-methylphenyl)carbamothioyl]amino}-4-[(4-fluorophenyl)sulfanyl]benzoate
K786-1335 Screening compound: methyl 3-{[(3-chloro-4-methylphenyl)carbamothioyl]amino}-4-[(4-fluorophenyl)sulfanyl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-1335
methyl 3-{[(3-chloro-4-methylphenyl)carbamothioyl]amino}-4-[(4-fluorophenyl)sulfanyl]benzoate

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

K786-1335

Molecular Formula

C22H18ClFN2O2S2 (C22 H18 ClFN2 O2 S2)

Compound Name

methyl 3-{[(3-chloro-4-methylphenyl)carbamothioyl]amino}-4-[(4-fluorophenyl)sulfanyl]benzoate

IUPAC name

methyl 3-{[(3-chloro-4-methylphenyl)carbamothioyl]amino}-4-[(4-fluorophenyl)sulfanyl]benzoate

SMILES

Cc(ccc(NC(Nc(cc(cc1)C(OC)=O)c1Sc(cc1)ccc1F)=S)c1)c1Cl

InChI

InChI=1S/C22H18ClFN2O2S2/c1-13-3-7-16(12-18(13)23)25-22(29)26-19-11-14(21(27)28-2)4-10-20(19)30-17-8-5-15(24)6-9-17/h3-12H,1-2H3,(H2,25,26,29)

InChI Key

NUJCKOCOFZZZOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03831048

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.98

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.686

Distribution Coefficient, logD

7.686

Water Solubility, LogSw

-6.67

Polar Surface Area

39.265

Acid Dissociation Constant (pKa)

12.50

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

K786-1335 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 K786-1335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-1335?
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What is the minimum amount of K786-1335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-1335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-1335
  • 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 K786-1335 available by request