P580-0894 Screening compound: N~1~-(2-chloro-4-fluorobenzyl)-2-[2,7-dimethyl-5-oxopyrrolo[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-6(5H)-yl]acetamide

P580-0894 Screening compound: N~1~-(2-chloro-4-fluorobenzyl)-2-[2,7-dimethyl-5-oxopyrrolo[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-6(5H)-yl]acetamide
P580-0894 Screening compound: N~1~-(2-chloro-4-fluorobenzyl)-2-[2,7-dimethyl-5-oxopyrrolo[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-6(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P580-0894
N~1~-(2-chloro-4-fluorobenzyl)-2-[2,7-dimethyl-5-oxopyrrolo[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-6(5H)-yl]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

P580-0894

Molecular Formula

C18H15ClFN5O2S (C18 H15 ClFN5 O2 S)

Compound Name

N~1~-(2-chloro-4-fluorobenzyl)-2-[2,7-dimethyl-5-oxopyrrolo[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-6(5H)-yl]acetamide

IUPAC name

N-[(2-chloro-4-fluorophenyl)methyl]-2-{511-dimethyl-2-oxo-10-thia-14812-tetraazatricyclo[7.3.0.0^{37}]dodeca-3(7)5811-tetraen-4-yl}acetamide

SMILES

Cc1cc(N=C2SC(C)=NN2C2=O)c2n1CC(NCc(ccc(F)c1)c1Cl)=O

InChI

InChI=1S/C18H15ClFN5O2S/c1-9-5-14-16(17(27)25-18(22-14)28-10(2)23-25)24(9)8-15(26)21-7-11-3-4-12(20)6-13(11)19/h3-6H,7-8H2,1-2H3,(H,21,26)

InChI Key

UOJSHQWXKSWSEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27605595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.87

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.118

Distribution Coefficient, logD

3.118

Water Solubility, LogSw

-3.47

Polar Surface Area

63.009

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

4.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

P580-0894 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Antifungal Library (16415 compounds)

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Immune system
Agro:
  • Agro
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with P580-0894 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P580-0894?
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What is the minimum amount of P580-0894 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P580-0894
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P580-0894
  • 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 P580-0894 available by request