E958-0954 Screening compound: 1-(5-{2-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-yl)-4-cyclohexylpiperazine

E958-0954 Screening compound: 1-(5-{2-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-yl)-4-cyclohexylpiperazine
E958-0954 Screening compound: 1-(5-{2-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-yl)-4-cyclohexylpiperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound E958-0954
1-(5-{2-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-yl)-4-cyclohexylpiperazine

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

E958-0954

Molecular Formula

C28H39N7S (C28 H39 N7 S)

Compound Name

1-(5-{2-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-1,3,4-thiadiazol-2-yl)-4-cyclohexylpiperazine

IUPAC name

1-(5-{2-[(4-benzylpiperazin-1-yl)methyl]-1H-pyrrol-1-yl}-134-thiadiazol-2-yl)-4-cyclohexylpiperazine

SMILES

C(c1cccn1-c1nnc(N(CC2)CCN2C2CCCCC2)s1)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C28H39N7S/c1-3-8-24(9-4-1)22-31-14-16-32(17-15-31)23-26-12-7-13-35(26)28-30-29-27(36-28)34-20-18-33(19-21-34)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,25H,2,5-6,10-11,14-23H2

InChI Key

YJDQQZDQBJWCPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14932877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.436

Distribution Coefficient, logD

3.616

Water Solubility, LogSw

-4.21

Polar Surface Area

39.721

Acid Dissociation Constant (pKa)

23.58

Base Dissociation Constant (pKb)

8.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

E958-0954 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 E958-0954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E958-0954?
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What is the minimum amount of E958-0954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E958-0954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E958-0954
  • 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 E958-0954 available by request