E958-0445 Screening compound: 1-[5-(2-{[(2,3-dimethoxybenzyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxylic acid

E958-0445 Screening compound: 1-[5-(2-{[(2,3-dimethoxybenzyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxylic acid
E958-0445 Screening compound: 1-[5-(2-{[(2,3-dimethoxybenzyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E958-0445
1-[5-(2-{[(2,3-dimethoxybenzyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxylic acid

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

E958-0445

Molecular Formula

C22H27N5O4S (C22 H27 N5 O4 S)

Compound Name

1-[5-(2-{[(2,3-dimethoxybenzyl)amino]methyl}-1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxylic acid

IUPAC name

1-{5-[2-({[(23-dimethoxyphenyl)methyl]amino}methyl)-1H-pyrrol-1-yl]-134-thiadiazol-2-yl}piperidine-4-carboxylic acid

SMILES

COc1cccc(CNCc2cccn2-c2nnc(N(CC3)CCC3C(O)=O)s2)c1OC

InChI

InChI=1S/C22H27N5O4S/c1-30-18-7-3-5-16(19(18)31-2)13-23-14-17-6-4-10-27(17)22-25-24-21(32-22)26-11-8-15(9-12-26)20(28)29/h3-7,10,15,23H,8-9,11-14H2,1-2H3,(H,28,29)

InChI Key

SVFMRLYFRYKVJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14932727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.374

Distribution Coefficient, logD

2.374

Water Solubility, LogSw

-2.60

Polar Surface Area

84.876

Acid Dissociation Constant (pKa)

4.85

Base Dissociation Constant (pKb)

8.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.91

E958-0445 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E958-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E958-0445?
Check Price and Availability of E958-0445, 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 E958-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E958-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E958-0445
  • 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 E958-0445 available by request