8004-9829 Screening compound: 4-[(3-bromoanilino)carbonyl]phenyl 4-morpholinecarbothioate

8004-9829 Screening compound: 4-[(3-bromoanilino)carbonyl]phenyl 4-morpholinecarbothioate
8004-9829 Screening compound: 4-[(3-bromoanilino)carbonyl]phenyl 4-morpholinecarbothioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-9829
4-[(3-bromoanilino)carbonyl]phenyl 4-morpholinecarbothioate

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

8004-9829

Molecular Formula

C18H17BrN2O3S (C18 H17 BrN2 O3 S)

Compound Name

4-[(3-bromoanilino)carbonyl]phenyl 4-morpholinecarbothioate

IUPAC name

4-[(3-bromophenyl)carbamoyl]phenyl morpholine-4-carbothioate

SMILES

O=C(c(cc1)ccc1OC(N1CCOCC1)=S)Nc1cccc(Br)c1

InChI

InChI=1S/C18H17BrN2O3S/c19-14-2-1-3-15(12-14)20-17(22)13-4-6-16(7-5-13)24-18(25)21-8-10-23-11-9-21/h1-7,12H,8-11H2,(H,20,22)

InChI Key

PBBBNUUNHWXQKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00740586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.920

Distribution Coefficient, logD

3.917

Water Solubility, LogSw

-4.16

Polar Surface Area

38.716

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

-0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

8004-9829 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

Human Proteases Annotated Library (2868 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8004-9829 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-9829?
Check Price and Availability of 8004-9829, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8004-9829 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-9829
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-9829
  • 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 8004-9829 available by request