C880-2191 Screening compound: 5-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one

C880-2191 Screening compound: 5-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one
C880-2191 Screening compound: 5-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C880-2191
5-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-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

C880-2191

Molecular Formula

C28H25FN6O2 (C28 H25 FN6 O2)

Compound Name

5-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one

IUPAC name

5-[(4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-3H4H5H-pyridazino[45-b]indol-4-one

SMILES

O=C(CN(C1=O)N=Cc2c1n(Cc(cc1)ccc1F)c1c2cccc1)N(CC1)CCN1c1ncccc1

InChI

InChI=1S/C28H25FN6O2/c29-21-10-8-20(9-11-21)18-34-24-6-2-1-5-22(24)23-17-31-35(28(37)27(23)34)19-26(36)33-15-13-32(14-16-33)25-7-3-4-12-30-25/h1-12,17H,13-16,18-19H2

InChI Key

ODGNYYDGSQUCHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14804116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.553

Distribution Coefficient, logD

3.545

Water Solubility, LogSw

-3.49

Polar Surface Area

57.236

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C880-2191 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

CNS Targets (44014 compounds)

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system

References: we are preparing a list of scientific research reports with C880-2191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C880-2191?
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What is the minimum amount of C880-2191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C880-2191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C880-2191
  • 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 C880-2191 available by request