D001-0049 Screening compound: N-{5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl}-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide

D001-0049 Screening compound: N-{5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl}-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide
D001-0049 Screening compound: N-{5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl}-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D001-0049
N-{5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl}-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-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

D001-0049

Molecular Formula

C21H17BrN2O3S (C21 H17 BrN2 O3 S)

Compound Name

N-{5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl}-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide

IUPAC name

N-{5-[(4-bromophenyl)methyl]-13-thiazol-2-yl}-3-methyl-1-oxo-34-dihydro-1H-2-benzopyran-3-carboxamide

SMILES

CC(Cc1c2cccc1)(C(Nc1ncc(Cc(cc3)ccc3Br)s1)=O)OC2=O

InChI

InChI=1S/C21H17BrN2O3S/c1-21(11-14-4-2-3-5-17(14)18(25)27-21)19(26)24-20-23-12-16(28-20)10-13-6-8-15(22)9-7-13/h2-9,12H,10-11H2,1H3,(H,23,24,26)/t21-/m0/s1

InChI Key

UEUYITMCLOHUQI-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04190597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.622

Distribution Coefficient, logD

5.611

Water Solubility, LogSw

-5.34

Polar Surface Area

53.748

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

-0.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

D001-0049 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

CNS targets activity set (6557 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D001-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D001-0049?
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What is the minimum amount of D001-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D001-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D001-0049
  • 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 D001-0049 available by request