3685-2567 Screening compound: (5E)-1-(4-bromophenyl)-5-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

3685-2567 Screening compound: (5E)-1-(4-bromophenyl)-5-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione
3685-2567 Screening compound: (5E)-1-(4-bromophenyl)-5-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3685-2567
(5E)-1-(4-bromophenyl)-5-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

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

3685-2567

Molecular Formula

C21H17BrN2O4S (C21 H17 BrN2 O4 S)

Compound Name

(5E)-1-(4-bromophenyl)-5-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-1-(4-bromophenyl)-5-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methylidene}-2-sulfanylidene-13-diazinane-46-dione

SMILES

COc(cc(/C=C(\C(NC(N1c(cc2)ccc2Br)=S)=O)/C1=O)cc1CC=C)c1O

InChI

InChI=1S/C21H17BrN2O4S/c1-3-4-13-9-12(11-17(28-2)18(13)25)10-16-19(26)23-21(29)24(20(16)27)15-7-5-14(22)6-8-15/h3,5-11,25H,1,4H2,2H3,(H,23,26,29)

InChI Key

FNRMFCXXHGNDLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624349

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.129

Distribution Coefficient, logD

3.754

Water Solubility, LogSw

-4.22

Polar Surface Area

63.338

Acid Dissociation Constant (pKa)

7.26

Base Dissociation Constant (pKb)

-9.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

3685-2567 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3685-2567 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3685-2567?
Check Price and Availability of 3685-2567, 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 3685-2567 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3685-2567
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3685-2567
  • 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 3685-2567 available by request