C487-0300 Screening compound: 3-(4-ethylphenyl)-2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0300 Screening compound: 3-(4-ethylphenyl)-2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0300 Screening compound: 3-(4-ethylphenyl)-2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C487-0300
3-(4-ethylphenyl)-2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-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

C487-0300

Molecular Formula

C37H37N5O4 (C37 H37 N5 O4)

Compound Name

3-(4-ethylphenyl)-2,4-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-(4-ethylphenyl)-24-dioxo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)-1234-tetrahydroquinazoline-7-carboxamide

SMILES

CCc(cc1)ccc1N(C(c(ccc(C(NCCc1ccccc1)=O)c1)c1N1CC(N(CC2)CCN2c2ccccc2)=O)=O)C1=O

InChI

InChI=1S/C37H37N5O4/c1-2-27-13-16-31(17-14-27)42-36(45)32-18-15-29(35(44)38-20-19-28-9-5-3-6-10-28)25-33(32)41(37(42)46)26-34(43)40-23-21-39(22-24-40)30-11-7-4-8-12-30/h3-18,25H,2,19-24,26H2,1H3,(H,38,44)

InChI Key

XXKNTTDEMQEREZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761571

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

615.73

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.271

Distribution Coefficient, logD

4.271

Water Solubility, LogSw

-4.15

Polar Surface Area

74.563

Acid Dissociation Constant (pKa)

13.61

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.30

C487-0300 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C487-0300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0300?
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What is the minimum amount of C487-0300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0300
  • 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 C487-0300 available by request