C487-0148 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(cyclohexylcarbamoyl)methyl]-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0148 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(cyclohexylcarbamoyl)methyl]-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0148 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(cyclohexylcarbamoyl)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 C487-0148
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(cyclohexylcarbamoyl)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

C487-0148

Molecular Formula

C28H30N4O6 (C28 H30 N4 O6)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-[(cyclohexylcarbamoyl)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-[(cyclohexylcarbamoyl)methyl]-24-dioxo-3-(prop-2-en-1-yl)-1234-tetrahydroquinazoline-7-carboxamide

SMILES

C=CCN(C(c(ccc(C(NCc(cc1)cc2c1OCO2)=O)c1)c1N1CC(NC2CCCCC2)=O)=O)C1=O

InChI

InChI=1S/C28H30N4O6/c1-2-12-31-27(35)21-10-9-19(26(34)29-15-18-8-11-23-24(13-18)38-17-37-23)14-22(21)32(28(31)36)16-25(33)30-20-6-4-3-5-7-20/h2,8-11,13-14,20H,1,3-7,12,15-17H2,(H,29,34)(H,30,33)

InChI Key

GNQYHJLZCZDRGR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08568920

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.255

Distribution Coefficient, logD

3.255

Water Solubility, LogSw

-3.67

Polar Surface Area

97.242

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

C487-0148 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Targeted Diversity Library (40567 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 C487-0148 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0148?
Check Price and Availability of C487-0148, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C487-0148 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0148
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0148
  • 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 C487-0148 available by request