C109-0673 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-bromo-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide

C109-0673 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-bromo-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide
C109-0673 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-bromo-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C109-0673
N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-bromo-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-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

C109-0673

Molecular Formula

C25H22BrN3O6 (C25 H22 BrN3 O6)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-bromo-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1,2,3,4-tetrahydroquinazoline-4-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-6-bromo-3-(4-ethoxyphenyl)-4-hydroxy-2-oxo-1234-tetrahydroquinazoline-4-carboxamide

SMILES

CCOc(cc1)ccc1N(C(C(NCc(cc1)cc2c1OCO2)=O)(c(cc(cc1)Br)c1N1)O)C1=O

InChI

InChI=1S/C25H22BrN3O6/c1-2-33-18-7-5-17(6-8-18)29-24(31)28-20-9-4-16(26)12-19(20)25(29,32)23(30)27-13-15-3-10-21-22(11-15)35-14-34-21/h3-12,32H,2,13-14H2,1H3,(H,27,30)(H,28,31)/t25-/m1/s1

InChI Key

PPIBXPMXMHOZKI-RUZDIDTESA-N

MDL Number (MFCD)

MFCD14720221

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.478

Distribution Coefficient, logD

4.478

Water Solubility, LogSw

-4.18

Polar Surface Area

91.344

Acid Dissociation Constant (pKa)

12.27

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

C109-0673 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Others
  • Kinases

References: we are preparing a list of scientific research reports with C109-0673 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C109-0673?
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What is the minimum amount of C109-0673 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C109-0673
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C109-0673
  • 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 C109-0673 available by request