4777-0368 Screening compound: ethyl 4-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)benzoate

4777-0368 Screening compound: ethyl 4-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)benzoate
4777-0368 Screening compound: ethyl 4-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4777-0368
ethyl 4-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)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

4777-0368

Molecular Formula

C20H21N3O2S (C20 H21 N3 O2 S)

Compound Name

ethyl 4-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)benzoate

IUPAC name

ethyl 4-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(NCCc1c[nH]c2c1cccc2)=S)=O

InChI

InChI=1S/C20H21N3O2S/c1-2-25-19(24)14-7-9-16(10-8-14)23-20(26)21-12-11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,22H,2,11-12H2,1H3,(H2,21,23,26)

InChI Key

XXPSDCZOKMXQST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01949967

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.221

Distribution Coefficient, logD

4.221

Water Solubility, LogSw

-4.05

Polar Surface Area

50.849

Acid Dissociation Constant (pKa)

12.70

Base Dissociation Constant (pKb)

-1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4777-0368 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4777-0368 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4777-0368?
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What is the minimum amount of 4777-0368 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4777-0368
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4777-0368
  • 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 4777-0368 available by request