C448-1161 Screening compound: N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-b]indole-1-carboxamide

C448-1161 Screening compound: N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-b]indole-1-carboxamide
C448-1161 Screening compound: N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-b]indole-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C448-1161
N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-b]indole-1-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

C448-1161

Molecular Formula

C31H31FN6O3 (C31 H31 FN6 O3)

Compound Name

N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H,4H,5H-pyridazino[4,5-b]indole-1-carboxamide

IUPAC name

N-{2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}-3-(4-methoxyphenyl)-5-methyl-4-oxo-3H4H5H-pyridazino[45-b]indole-1-carboxamide

SMILES

Cn(c1c2cccc1)c1c2C(C(NCCN(CC2)CCN2c(cccc2)c2F)=O)=NN(c(cc2)ccc2OC)C1=O

InChI

InChI=1S/C31H31FN6O3/c1-35-25-9-5-3-7-23(25)27-28(34-38(31(40)29(27)35)21-11-13-22(41-2)14-12-21)30(39)33-15-16-36-17-19-37(20-18-36)26-10-6-4-8-24(26)32/h3-14H,15-20H2,1-2H3,(H,33,39)

InChI Key

BUBFXBZUGVHYOJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14759118

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.747

Distribution Coefficient, logD

3.727

Water Solubility, LogSw

-4.27

Polar Surface Area

66.711

Acid Dissociation Constant (pKa)

12.89

Base Dissociation Constant (pKb)

6.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.80

C448-1161 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C448-1161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C448-1161?
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What is the minimum amount of C448-1161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C448-1161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C448-1161
  • 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 C448-1161 available by request