C884-2601 Screening compound: 5-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-3-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

C884-2601 Screening compound: 5-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-3-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one
C884-2601 Screening compound: 5-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-3-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C884-2601
5-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-3-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

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

C884-2601

Molecular Formula

C27H30N4O2 (C27 H30 N4 O2)

Compound Name

5-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-3-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

IUPAC name

5-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-3-methyl-3H4H5H-pyridazino[45-b]indol-4-one

SMILES

CN(C1=O)N=Cc2c1n(CCCC(N1CCC(Cc3ccccc3)CC1)=O)c1c2cccc1

InChI

InChI=1S/C27H30N4O2/c1-29-27(33)26-23(19-28-29)22-10-5-6-11-24(22)31(26)15-7-12-25(32)30-16-13-21(14-17-30)18-20-8-3-2-4-9-20/h2-6,8-11,19,21H,7,12-18H2,1H3

InChI Key

LLXRBBIJZIRXGH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26966900

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.726

Distribution Coefficient, logD

3.725

Water Solubility, LogSw

-4.09

Polar Surface Area

45.122

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

C884-2601 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 C884-2601 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C884-2601?
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What is the minimum amount of C884-2601 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C884-2601
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C884-2601
  • 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 C884-2601 available by request