E002-2288 Screening compound: 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-1H-pyrrole-2-carboxamide

E002-2288 Screening compound: 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-1H-pyrrole-2-carboxamide
E002-2288 Screening compound: 1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-1H-pyrrole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-2288
1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-1H-pyrrole-2-carboxamide

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

E002-2288

Molecular Formula

C25H32ClN7OS (C25 H32 ClN7 OS)

Compound Name

1-[5-(azepan-1-yl)-1,3,4-thiadiazol-2-yl]-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-1H-pyrrole-2-carboxamide

IUPAC name

1-[5-(azepan-1-yl)-134-thiadiazol-2-yl]-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-1H-pyrrole-2-carboxamide

SMILES

O=C(c1cccn1-c1nnc(N2CCCCCC2)s1)NCCN(CC1)CCN1c1cccc(Cl)c1

InChI

InChI=1S/C25H32ClN7OS/c26-20-7-5-8-21(19-20)31-17-15-30(16-18-31)14-10-27-23(34)22-9-6-13-33(22)25-29-28-24(35-25)32-11-3-1-2-4-12-32/h5-9,13,19H,1-4,10-12,14-18H2,(H,27,34)

InChI Key

HXWYHUOQHGZAFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14835703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.09

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.813

Distribution Coefficient, logD

4.763

Water Solubility, LogSw

-4.79

Polar Surface Area

60.702

Acid Dissociation Constant (pKa)

13.95

Base Dissociation Constant (pKb)

6.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.00

E002-2288 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E002-2288 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-2288?
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What is the minimum amount of E002-2288 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-2288
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-2288
  • 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 E002-2288 available by request