D331-0630 Screening compound: 1-(5-{[(4-bromophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)butan-1-one

D331-0630 Screening compound: 1-(5-{[(4-bromophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)butan-1-one
D331-0630 Screening compound: 1-(5-{[(4-bromophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D331-0630
1-(5-{[(4-bromophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)butan-1-one

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

D331-0630

Molecular Formula

C17H17BrN4O2 (C17 H17 BrN4 O2)

Compound Name

1-(5-{[(4-bromophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)butan-1-one

IUPAC name

1-(5-{[(4-bromophenyl)methyl]amino}-3-(furan-2-yl)-1H-124-triazol-1-yl)butan-1-one

SMILES

CCCC(n1nc(-c2ccco2)nc1NCc(cc1)ccc1Br)=O

InChI

InChI=1S/C17H17BrN4O2/c1-2-4-15(23)22-17(19-11-12-6-8-13(18)9-7-12)20-16(21-22)14-5-3-10-24-14/h3,5-10H,2,4,11H2,1H3,(H,19,20,21)

InChI Key

OTUNSSOZJZBTOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.25

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.910

Distribution Coefficient, logD

3.910

Water Solubility, LogSw

-3.90

Polar Surface Area

57.550

Acid Dissociation Constant (pKa)

15.19

Base Dissociation Constant (pKb)

-0.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

D331-0630 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • 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 D331-0630 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D331-0630?
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What is the minimum amount of D331-0630 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D331-0630
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D331-0630
  • 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 D331-0630 available by request