C200-8503 Screening compound: 3-(4-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N~1~-(3-chloro-4-fluorobenzyl)propanamide

C200-8503 Screening compound: 3-(4-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N~1~-(3-chloro-4-fluorobenzyl)propanamide
C200-8503 Screening compound: 3-(4-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N~1~-(3-chloro-4-fluorobenzyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C200-8503
3-(4-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N~1~-(3-chloro-4-fluorobenzyl)propanamide

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

C200-8503

Molecular Formula

C21H21ClFN5O2S (C21 H21 ClFN5 O2 S)

Compound Name

3-(4-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N~1~-(3-chloro-4-fluorobenzyl)propanamide

IUPAC name

3-{8-butyl-7-oxo-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl}-N-[(3-chloro-4-fluorophenyl)methyl]propanamide

SMILES

CCCCN(c1nnc(CCC(NCc(cc2)cc(Cl)c2F)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C21H21ClFN5O2S/c1-2-3-9-27-20(30)19-16(8-10-31-19)28-17(25-26-21(27)28)6-7-18(29)24-12-13-4-5-15(23)14(22)11-13/h4-5,8,10-11H,2-3,6-7,9,12H2,1H3,(H,24,29)

InChI Key

FASLKGIQKHVCQB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26962477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.389

Distribution Coefficient, logD

3.389

Water Solubility, LogSw

-3.76

Polar Surface Area

65.446

Acid Dissociation Constant (pKa)

12.58

Base Dissociation Constant (pKb)

-2.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C200-8503 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C200-8503 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C200-8503?
Check Price and Availability of C200-8503, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C200-8503 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C200-8503
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C200-8503
  • 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 C200-8503 available by request