C200-5113 Screening compound: N~1~-(4-chlorophenethyl)-2-{[6-(3-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}acetamide

C200-5113 Screening compound: N~1~-(4-chlorophenethyl)-2-{[6-(3-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}acetamide
C200-5113 Screening compound: N~1~-(4-chlorophenethyl)-2-{[6-(3-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C200-5113
N~1~-(4-chlorophenethyl)-2-{[6-(3-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}acetamide

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

C200-5113

Molecular Formula

C28H25ClN4O3S2 (C28 H25 ClN4 O3 S2)

Compound Name

N~1~-(4-chlorophenethyl)-2-{[6-(3-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}acetamide

IUPAC name

N-[2-(4-chlorophenyl)ethyl]-2-({9-[(3-methylphenyl)methyl]-88-dioxo-8lambda6-thia-359-triazatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaen-4-yl}sulfanyl)acetamide

SMILES

Cc1cccc(CN(c(cccc2)c2-c2c3cnc(SCC(NCCc(cc4)ccc4Cl)=O)n2)S3(=O)=O)c1

InChI

InChI=1S/C28H25ClN4O3S2/c1-19-5-4-6-21(15-19)17-33-24-8-3-2-7-23(24)27-25(38(33,35)36)16-31-28(32-27)37-18-26(34)30-14-13-20-9-11-22(29)12-10-20/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,34)

InChI Key

IHLBRKYOAGHWCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14727765

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.12

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.091

Distribution Coefficient, logD

5.091

Water Solubility, LogSw

-5.14

Polar Surface Area

73.480

Acid Dissociation Constant (pKa)

14.69

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

C200-5113 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C200-5113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C200-5113?
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What is the minimum amount of C200-5113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C200-5113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C200-5113
  • 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 C200-5113 available by request