C046-0262 Screening compound: N~1~-[3-(4-methylpiperidino)propyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

C046-0262 Screening compound: N~1~-[3-(4-methylpiperidino)propyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide
C046-0262 Screening compound: N~1~-[3-(4-methylpiperidino)propyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C046-0262
N~1~-[3-(4-methylpiperidino)propyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

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

C046-0262

Molecular Formula

C25H37N5O3S (C25 H37 N5 O3 S)

Compound Name

N~1~-[3-(4-methylpiperidino)propyl]-4-({2-[4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl]acetyl}amino)butanamide

IUPAC name

N-[3-(4-methylpiperidin-1-yl)propyl]-4-(2-{3-oxo-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-4-yl}acetamido)butanamide

SMILES

CC1CCN(CCCNC(CCCNC(CN(C=Nc2c3c(CCCC4)c4s2)C3=O)=O)=O)CC1

InChI

InChI=1S/C25H37N5O3S/c1-18-9-14-29(15-10-18)13-5-12-26-21(31)8-4-11-27-22(32)16-30-17-28-24-23(25(30)33)19-6-2-3-7-20(19)34-24/h17-18H,2-16H2,1H3,(H,26,31)(H,27,32)

InChI Key

XGINYZWKWLOTMY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713868

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.206

Distribution Coefficient, logD

-1.312

Water Solubility, LogSw

-1.90

Polar Surface Area

78.770

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

9.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.00

C046-0262 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with C046-0262 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C046-0262?
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What is the minimum amount of C046-0262 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C046-0262
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C046-0262
  • 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 C046-0262 available by request