4999-2155 Screening compound: (5E)-5-{[5-(dimethylamino)furan-2-yl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

4999-2155 Screening compound: (5E)-5-{[5-(dimethylamino)furan-2-yl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
4999-2155 Screening compound: (5E)-5-{[5-(dimethylamino)furan-2-yl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4999-2155
(5E)-5-{[5-(dimethylamino)furan-2-yl]methylidene}-1-(4-methoxyphenyl)-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

4999-2155

Molecular Formula

C18H17N3O4S (C18 H17 N3 O4 S)

Compound Name

(5E)-5-{[5-(dimethylamino)furan-2-yl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

IUPAC name

(5E)-5-{[5-(dimethylamino)furan-2-yl]methylidene}-1-(4-methoxyphenyl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

CN(C)c1ccc(/C=C(\C(NC(N2c(cc3)ccc3OC)=S)=O)/C2=O)o1

InChI

InChI=1S/C18H17N3O4S/c1-20(2)15-9-8-13(25-15)10-14-16(22)19-18(26)21(17(14)23)11-4-6-12(24-3)7-5-11/h4-10H,1-3H3,(H,19,22,26)

InChI Key

JICNAPHRJVTDHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710307

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.011

Distribution Coefficient, logD

1.625

Water Solubility, LogSw

-2.65

Polar Surface Area

59.026

Acid Dissociation Constant (pKa)

7.24

Base Dissociation Constant (pKb)

-2.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4999-2155 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4999-2155 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4999-2155?
Check Price and Availability of 4999-2155, 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 4999-2155 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4999-2155
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4999-2155
  • 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 4999-2155 available by request