4112-0898 Screening compound: methyl 6-methyl-2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4112-0898 Screening compound: methyl 6-methyl-2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4112-0898 Screening compound: methyl 6-methyl-2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0898
methyl 6-methyl-2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-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

4112-0898

Molecular Formula

C21H20N4O3S3 (C21 H20 N4 O3 S3)

Compound Name

methyl 6-methyl-2-{[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

methyl 6-methyl-2-(2-{7-thia-245-triazatricyclo[6.4.0.0^{26}]dodeca-1(8)35911-pentaen-3-ylsulfanyl}acetamido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CC(CC1)Cc2c1c(C(OC)=O)c(NC(CSc1nnc3sc(cccc4)c4n13)=O)s2

InChI

InChI=1S/C21H20N4O3S3/c1-11-7-8-12-15(9-11)30-18(17(12)19(27)28-2)22-16(26)10-29-20-23-24-21-25(20)13-5-3-4-6-14(13)31-21/h3-6,11H,7-10H2,1-2H3,(H,22,26)/t11-/m1/s1

InChI Key

OZIOJADAAJOQIG-LLVKDONJSA-N

MDL Number (MFCD)

MFCD02361484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.574

Distribution Coefficient, logD

2.550

Water Solubility, LogSw

-4.52

Polar Surface Area

66.345

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

2.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

4112-0898 in Drug Discovery

Included in Screening Libraries

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4112-0898 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0898?
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What is the minimum amount of 4112-0898 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0898
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0898
  • 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 4112-0898 available by request