C487-0149 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0149 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0149 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C487-0149
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-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

C487-0149

Molecular Formula

C30H28N4O7 (C30 H28 N4 O7)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-24-dioxo-3-(prop-2-en-1-yl)-1234-tetrahydroquinazoline-7-carboxamide

SMILES

CCOc(cc1)ccc1NC(CN(c(cc(cc1)C(NCc(cc2)cc3c2OCO3)=O)c1C(N1CC=C)=O)C1=O)=O

InChI

InChI=1S/C30H28N4O7/c1-3-13-33-29(37)23-11-6-20(28(36)31-16-19-5-12-25-26(14-19)41-18-40-25)15-24(23)34(30(33)38)17-27(35)32-21-7-9-22(10-8-21)39-4-2/h3,5-12,14-15H,1,4,13,16-18H2,2H3,(H,31,36)(H,32,35)

InChI Key

FILVABBFAIRGIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761482

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

556.58

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.825

Distribution Coefficient, logD

3.825

Water Solubility, LogSw

-4.00

Polar Surface Area

103.319

Acid Dissociation Constant (pKa)

12.52

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C487-0149 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C487-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0149?
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What is the minimum amount of C487-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0149
  • 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 C487-0149 available by request