D116-0361 Screening compound: N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine

D116-0361 Screening compound: N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine
D116-0361 Screening compound: N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0361
N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1-(3,4,5-trimethoxybenzoyl)-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

D116-0361

Molecular Formula

C24H22FN5O4 (C24 H22 FN5 O4)

Compound Name

N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1-(3,4,5-trimethoxybenzoyl)-1H-1,2,4-triazol-5-amine

IUPAC name

N-[(4-fluorophenyl)methyl]-3-(pyridin-3-yl)-1-(345-trimethoxybenzoyl)-1H-124-triazol-5-amine

SMILES

COc1cc(C(n2nc(-c3cnccc3)nc2NCc(cc2)ccc2F)=O)cc(OC)c1OC

InChI

InChI=1S/C24H22FN5O4/c1-32-19-11-17(12-20(33-2)21(19)34-3)23(31)30-24(27-13-15-6-8-18(25)9-7-15)28-22(29-30)16-5-4-10-26-14-16/h4-12,14H,13H2,1-3H3,(H,27,28,29)

InChI Key

KHMHWKQUPPTWSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10476632

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.750

Distribution Coefficient, logD

2.601

Water Solubility, LogSw

-2.95

Polar Surface Area

81.723

Acid Dissociation Constant (pKa)

16.67

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D116-0361 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D116-0361 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0361?
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What is the minimum amount of D116-0361 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0361
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0361
  • 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 D116-0361 available by request