D090-0103 Screening compound: ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-(4-methoxyphenyl)-1H-indole-3-carboxylate

D090-0103 Screening compound: ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-(4-methoxyphenyl)-1H-indole-3-carboxylate
D090-0103 Screening compound: ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-(4-methoxyphenyl)-1H-indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D090-0103
ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-(4-methoxyphenyl)-1H-indole-3-carboxylate

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

D090-0103

Molecular Formula

C22H22BrN3O5S (C22 H22 BrN3 O5 S)

Compound Name

ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-(4-methoxyphenyl)-1H-indole-3-carboxylate

IUPAC name

ethyl 5-(acetyloxy)-6-bromo-2-[(carbamimidoylsulfanyl)methyl]-1-(4-methoxyphenyl)-1H-indole-3-carboxylate

SMILES

CCOC(c(c(c1c2)cc(OC(C)=O)c2Br)c(CSC(N)=N)n1-c(cc1)ccc1OC)=O

InChI

InChI=1S/C22H22BrN3O5S/c1-4-30-21(28)20-15-9-19(31-12(2)27)16(23)10-17(15)26(18(20)11-32-22(24)25)13-5-7-14(29-3)8-6-13/h5-10H,4,11H2,1-3H3,(H3,24,25)

InChI Key

PPKVFGKXFOWPSC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01852588

Chemical and Physical Properties

Saltdata

HBr

Molecular Weight

520.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.720

Distribution Coefficient, logD

2.323

Water Solubility, LogSw

-4.39

Polar Surface Area

90.599

Acid Dissociation Constant (pKa)

15.85

Base Dissociation Constant (pKb)

8.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

D090-0103 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Others
  • Phosphatases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D090-0103 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D090-0103?
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What is the minimum amount of D090-0103 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D090-0103
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D090-0103
  • 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 D090-0103 available by request