3396-0040 Screening compound: [(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]methyl 2-(phenylformamido)pentanoate

3396-0040 Screening compound: [(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]methyl 2-(phenylformamido)pentanoate
3396-0040 Screening compound: [(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]methyl 2-(phenylformamido)pentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3396-0040
[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]methyl 2-(phenylformamido)pentanoate

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

3396-0040

Molecular Formula

C22H23N3O5S (C22 H23 N3 O5 S)

Compound Name

[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]methyl 2-(phenylformamido)pentanoate

IUPAC name

[(6-methoxy-13-benzothiazol-2-yl)carbamoyl]methyl 2-(phenylformamido)pentanoate

SMILES

CCCC(C(OCC(Nc1nc(ccc(OC)c2)c2s1)=O)=O)NC(c1ccccc1)=O

InChI

InChI=1S/C22H23N3O5S/c1-3-7-17(23-20(27)14-8-5-4-6-9-14)21(28)30-13-19(26)25-22-24-16-11-10-15(29-2)12-18(16)31-22/h4-6,8-12,17H,3,7,13H2,1-2H3,(H,23,27)(H,24,25,26)/t17-/m0/s1

InChI Key

IPHUSRZSUJIEBD-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD02218055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.840

Distribution Coefficient, logD

3.839

Water Solubility, LogSw

-4.05

Polar Surface Area

85.866

Acid Dissociation Constant (pKa)

11.66

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

3396-0040 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR

References: we are preparing a list of scientific research reports with 3396-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3396-0040?
Check Price and Availability of 3396-0040, 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 3396-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3396-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3396-0040
  • 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 3396-0040 available by request