P076-0597 Screening compound: 1-{1-[(2-methylphenyl)methyl]-4-(pyridin-4-yl)-1H-pyrrole-2-carbonyl}-4-(pyridin-2-yl)piperazine

P076-0597 Screening compound: 1-{1-[(2-methylphenyl)methyl]-4-(pyridin-4-yl)-1H-pyrrole-2-carbonyl}-4-(pyridin-2-yl)piperazine
P076-0597 Screening compound: 1-{1-[(2-methylphenyl)methyl]-4-(pyridin-4-yl)-1H-pyrrole-2-carbonyl}-4-(pyridin-2-yl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound P076-0597
1-{1-[(2-methylphenyl)methyl]-4-(pyridin-4-yl)-1H-pyrrole-2-carbonyl}-4-(pyridin-2-yl)piperazine

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

P076-0597

Molecular Formula

C27H27N5O (C27 H27 N5 O)

Compound Name

1-{1-[(2-methylphenyl)methyl]-4-(pyridin-4-yl)-1H-pyrrole-2-carbonyl}-4-(pyridin-2-yl)piperazine

IUPAC name

1-{1-[(2-methylphenyl)methyl]-4-(pyridin-4-yl)-1H-pyrrole-2-carbonyl}-4-(pyridin-2-yl)piperazine

SMILES

Cc1c(Cn2c(C(N(CC3)CCN3c3ncccc3)=O)cc(-c3ccncc3)c2)cccc1

InChI

InChI=1S/C27H27N5O/c1-21-6-2-3-7-23(21)19-32-20-24(22-9-12-28-13-10-22)18-25(32)27(33)31-16-14-30(15-17-31)26-8-4-5-11-29-26/h2-13,18,20H,14-17,19H2,1H3

InChI Key

VWCCSRVDPZFRPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27562928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.774

Distribution Coefficient, logD

4.765

Water Solubility, LogSw

-4.40

Polar Surface Area

39.298

Acid Dissociation Constant (pKa)

24.77

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

P076-0597 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Epigenetics Focused Set (26518 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 P076-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P076-0597?
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What is the minimum amount of P076-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P076-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P076-0597
  • 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 P076-0597 available by request