C487-0105 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromophenyl)carbamoyl]methyl}-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0105 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromophenyl)carbamoyl]methyl}-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0105 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromophenyl)carbamoyl]methyl}-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C487-0105
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromophenyl)carbamoyl]methyl}-2,4-dioxo-3-phenyl-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

C487-0105

Molecular Formula

C31H23BrN4O6 (C31 H23 BrN4 O6)

Compound Name

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

IUPAC name

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

SMILES

O=C(CN(c(cc(cc1)C(NCc(cc2)cc3c2OCO3)=O)c1C(N1c2ccccc2)=O)C1=O)Nc(cc1)ccc1Br

InChI

InChI=1S/C31H23BrN4O6/c32-21-8-10-22(11-9-21)34-28(37)17-35-25-15-20(29(38)33-16-19-6-13-26-27(14-19)42-18-41-26)7-12-24(25)30(39)36(31(35)40)23-4-2-1-3-5-23/h1-15H,16-18H2,(H,33,38)(H,34,37)

InChI Key

GCHOJQILTMYPFM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14761451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

627.45

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.468

Distribution Coefficient, logD

4.468

Water Solubility, LogSw

-4.46

Polar Surface Area

95.334

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

0.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.70

C487-0105 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C487-0105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0105?
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What is the minimum amount of C487-0105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0105
  • 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 C487-0105 available by request