8003-4912 Screening compound: 4-{[bis(prop-2-en-1-yl)carbamothioyl]oxy}-N-(naphthalen-1-yl)benzamide

8003-4912 Screening compound: 4-{[bis(prop-2-en-1-yl)carbamothioyl]oxy}-N-(naphthalen-1-yl)benzamide
8003-4912 Screening compound: 4-{[bis(prop-2-en-1-yl)carbamothioyl]oxy}-N-(naphthalen-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8003-4912
4-{[bis(prop-2-en-1-yl)carbamothioyl]oxy}-N-(naphthalen-1-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

8003-4912

Molecular Formula

C24H22N2O2S (C24 H22 N2 O2 S)

Compound Name

4-{[bis(prop-2-en-1-yl)carbamothioyl]oxy}-N-(naphthalen-1-yl)benzamide

IUPAC name

4-{[bis(prop-2-en-1-yl)carbamothioyl]oxy}-N-(naphthalen-1-yl)benzamide

SMILES

C=CCN(CC=C)C(Oc(cc1)ccc1C(Nc1cccc2ccccc12)=O)=S

InChI

InChI=1S/C24H22N2O2S/c1-3-16-26(17-4-2)24(29)28-20-14-12-19(13-15-20)23(27)25-22-11-7-9-18-8-5-6-10-21(18)22/h3-15H,1-2,16-17H2,(H,25,27)

InChI Key

PKYYIIXBMKATPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00744110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.259

Distribution Coefficient, logD

5.259

Water Solubility, LogSw

-6.35

Polar Surface Area

29.629

Acid Dissociation Constant (pKa)

10.80

Base Dissociation Constant (pKb)

5.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

8003-4912 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8003-4912 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8003-4912?
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What is the minimum amount of 8003-4912 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8003-4912
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8003-4912
  • 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 8003-4912 available by request