6194-0102 Screening compound: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

6194-0102 Screening compound: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid
6194-0102 Screening compound: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6194-0102
2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-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

6194-0102

Molecular Formula

C22H20N2O6S2 (C22 H20 N2 O6 S2)

Compound Name

2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

IUPAC name

2-[9-(4-methoxyphenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]acetic acid

SMILES

COc1ccc(C2C(SC(N3)=O)=C3SC(C(C3)C4C(N5CC(O)=O)=O)C2C3C4C5=O)cc1

InChI

InChI=1S/C22H20N2O6S2/c1-30-9-4-2-8(3-5-9)13-14-10-6-11(17(14)31-19-18(13)32-22(29)23-19)16-15(10)20(27)24(21(16)28)7-12(25)26/h2-5,10-11,13-17H,6-7H2,1H3,(H,23,29)(H,25,26)

InChI Key

FKMRIPWFFVLOAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04566677

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.052

Distribution Coefficient, logD

-3.271

Water Solubility, LogSw

-2.13

Polar Surface Area

89.247

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

45.50

6194-0102 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6194-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6194-0102?
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What is the minimum amount of 6194-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6194-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6194-0102
  • 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 6194-0102 available by request