D331-0187 Screening compound: N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine

D331-0187 Screening compound: N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
D331-0187 Screening compound: N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D331-0187
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine

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

D331-0187

Molecular Formula

C22H19FN4O4 (C22 H19 FN4 O4)

Compound Name

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine

IUPAC name

N-[(34-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-3-(furan-2-yl)-1H-124-triazol-5-amine

SMILES

COc(ccc(CNc1nc(-c2ccco2)nn1C(c(cc1)ccc1F)=O)c1)c1OC

InChI

InChI=1S/C22H19FN4O4/c1-29-17-10-5-14(12-19(17)30-2)13-24-22-25-20(18-4-3-11-31-18)26-27(22)21(28)15-6-8-16(23)9-7-15/h3-12H,13H2,1-2H3,(H,24,25,26)

InChI Key

OPHHTWIPDBTXCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.080

Distribution Coefficient, logD

3.080

Water Solubility, LogSw

-3.28

Polar Surface Area

73.066

Acid Dissociation Constant (pKa)

18.64

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

D331-0187 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

C-Met Library (15277 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Proteases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D331-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D331-0187?
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What is the minimum amount of D331-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D331-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D331-0187
  • 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 D331-0187 available by request