4999-1706 Screening compound: 2-(3-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

4999-1706 Screening compound: 2-(3-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid
4999-1706 Screening compound: 2-(3-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4999-1706
2-(3-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

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

4999-1706

Molecular Formula

C22H17N3O5S (C22 H17 N3 O5 S)

Compound Name

2-(3-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

IUPAC name

2-(3-{[(5E)-1-(4-methoxyphenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}-1H-indol-1-yl)acetic acid

SMILES

COc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c2cn(CC(O)=O)c3c2cccc3)=O)C1=S

InChI

InChI=1S/C22H17N3O5S/c1-30-15-8-6-14(7-9-15)25-21(29)17(20(28)23-22(25)31)10-13-11-24(12-19(26)27)18-5-3-2-4-16(13)18/h2-11H,12H2,1H3,(H,26,27)(H,23,28,31)

InChI Key

PLZLDMPGHCIAIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03698749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.213

Distribution Coefficient, logD

-2.768

Water Solubility, LogSw

-2.23

Polar Surface Area

78.160

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

-3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

References: we are preparing a list of scientific research reports with 4999-1706 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4999-1706?
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What is the minimum amount of 4999-1706 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4999-1706
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4999-1706
  • 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 4999-1706 available by request