L397-0496 Screening compound: methyl 4-({2-[4-butyl-1,5-dioxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(1H)-yl]acetyl}amino)benzoate

L397-0496 Screening compound: methyl 4-({2-[4-butyl-1,5-dioxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(1H)-yl]acetyl}amino)benzoate
L397-0496 Screening compound: methyl 4-({2-[4-butyl-1,5-dioxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(1H)-yl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound L397-0496
methyl 4-({2-[4-butyl-1,5-dioxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(1H)-yl]acetyl}amino)benzoate

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

L397-0496

Molecular Formula

C21H21N5O5S (C21 H21 N5 O5 S)

Compound Name

methyl 4-({2-[4-butyl-1,5-dioxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-2(1H)-yl]acetyl}amino)benzoate

IUPAC name

methyl 4-(2-{8-butyl-712-dioxo-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)39-trien-11-yl}acetamido)benzoate

SMILES

CCCCN(C(N1c2c3scc2)=NN(CC(Nc(cc2)ccc2C(OC)=O)=O)C1=O)C3=O

InChI

InChI=1S/C21H21N5O5S/c1-3-4-10-24-18(28)17-15(9-11-32-17)26-20(24)23-25(21(26)30)12-16(27)22-14-7-5-13(6-8-14)19(29)31-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,22,27)

InChI Key

YFWPUYZCUKJZGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27251194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.380

Distribution Coefficient, logD

3.380

Water Solubility, LogSw

-3.62

Polar Surface Area

93.527

Acid Dissociation Constant (pKa)

11.55

Base Dissociation Constant (pKb)

1.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

L397-0496 in Drug Discovery

Included in Screening Libraries

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with L397-0496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L397-0496?
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What is the minimum amount of L397-0496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L397-0496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L397-0496
  • 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 L397-0496 available by request