3861-0047 Screening compound: 2-(4-benzylpiperazin-1-yl)-N-(2-{4-[2-(4-benzylpiperazin-1-yl)acetamido]phenyl}-1,3-benzoxazol-5-yl)acetamide

3861-0047 Screening compound: 2-(4-benzylpiperazin-1-yl)-N-(2-{4-[2-(4-benzylpiperazin-1-yl)acetamido]phenyl}-1,3-benzoxazol-5-yl)acetamide
3861-0047 Screening compound: 2-(4-benzylpiperazin-1-yl)-N-(2-{4-[2-(4-benzylpiperazin-1-yl)acetamido]phenyl}-1,3-benzoxazol-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3861-0047
2-(4-benzylpiperazin-1-yl)-N-(2-{4-[2-(4-benzylpiperazin-1-yl)acetamido]phenyl}-1,3-benzoxazol-5-yl)acetamide

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

3861-0047

Molecular Formula

C39H43N7O3 (C39 H43 N7 O3)

Compound Name

2-(4-benzylpiperazin-1-yl)-N-(2-{4-[2-(4-benzylpiperazin-1-yl)acetamido]phenyl}-1,3-benzoxazol-5-yl)acetamide

IUPAC name

2-(4-benzylpiperazin-1-yl)-N-(2-{4-[2-(4-benzylpiperazin-1-yl)acetamido]phenyl}-13-benzoxazol-5-yl)acetamide

SMILES

O=C(CN1CCN(Cc2ccccc2)CC1)Nc(cc1)ccc1-c1nc(cc(cc2)NC(CN3CCN(Cc4ccccc4)CC3)=O)c2o1

InChI

InChI=1S/C39H43N7O3/c47-37(28-45-21-17-43(18-22-45)26-30-7-3-1-4-8-30)40-33-13-11-32(12-14-33)39-42-35-25-34(15-16-36(35)49-39)41-38(48)29-46-23-19-44(20-24-46)27-31-9-5-2-6-10-31/h1-16,25H,17-24,26-29H2,(H,40,47)(H,41,48)

InChI Key

QLYAUULUXXJJOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01210671

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

657.82

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.346

Distribution Coefficient, logD

5.207

Water Solubility, LogSw

-5.74

Polar Surface Area

77.893

Acid Dissociation Constant (pKa)

11.32

Base Dissociation Constant (pKb)

6.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

3861-0047 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Nervous system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3861-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3861-0047?
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What is the minimum amount of 3861-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3861-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3861-0047
  • 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 3861-0047 available by request