C487-0164 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromo-2-fluorophenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide

C487-0164 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromo-2-fluorophenyl)carbamoyl]methyl}-2,4-dioxo-3-(prop-2-en-1-yl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
C487-0164 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromo-2-fluorophenyl)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 C487-0164
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromo-2-fluorophenyl)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

C487-0164

Molecular Formula

C28H22BrFN4O6 (C28 H22 BrFN4 O6)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[(4-bromo-2-fluorophenyl)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-bromo-2-fluorophenyl)carbamoyl]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(Nc(ccc(Br)c2)c2F)=O)=O)C1=O

InChI

InChI=1S/C28H22BrFN4O6/c1-2-9-33-27(37)19-6-4-17(26(36)31-13-16-3-8-23-24(10-16)40-15-39-23)11-22(19)34(28(33)38)14-25(35)32-21-7-5-18(29)12-20(21)30/h2-8,10-12H,1,9,13-15H2,(H,31,36)(H,32,35)

InChI Key

YKAMGRSFRJQRTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08568909

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

609.41

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

4.137

Distribution Coefficient, logD

4.129

Water Solubility, LogSw

-4.38

Polar Surface Area

95.497

Acid Dissociation Constant (pKa)

9.16

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

C487-0164 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C487-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C487-0164?
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What is the minimum amount of C487-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C487-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C487-0164
  • 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 C487-0164 available by request