6194-0104 Screening compound: 2-[9-(4-hydroxy-3-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

6194-0104 Screening compound: 2-[9-(4-hydroxy-3-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
6194-0104 Screening compound: 2-[9-(4-hydroxy-3-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 6194-0104
2-[9-(4-hydroxy-3-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

6194-0104

Molecular Formula

C22H20N2O7S2 (C22 H20 N2 O7 S2)

Compound Name

2-[9-(4-hydroxy-3-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-hydroxy-3-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

COc(cc(C1C(SC(N2)=O)=C2SC(C(C2)C3C(N4CC(O)=O)=O)C1C2C3C4=O)cc1)c1O

InChI

InChI=1S/C22H20N2O7S2/c1-31-11-4-7(2-3-10(11)25)13-14-8-5-9(17(14)32-19-18(13)33-22(30)23-19)16-15(8)20(28)24(21(16)29)6-12(26)27/h2-4,8-9,13-17,25H,5-6H2,1H3,(H,23,30)(H,26,27)

InChI Key

OVDSQHZLEDMWIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03847608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.54

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.321

Distribution Coefficient, logD

-4.002

Water Solubility, LogSw

-2.20

Polar Surface Area

105.882

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

45.50

6194-0104 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 6194-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6194-0104?
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What is the minimum amount of 6194-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6194-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6194-0104
  • 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 6194-0104 available by request