D331-0569 Screening compound: N-[(3-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzenesulfonyl)-1H-1,2,4-triazol-5-amine

D331-0569 Screening compound: N-[(3-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzenesulfonyl)-1H-1,2,4-triazol-5-amine
D331-0569 Screening compound: N-[(3-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzenesulfonyl)-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D331-0569
N-[(3-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzenesulfonyl)-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

D331-0569

Molecular Formula

C20H17ClN4O4S (C20 H17 ClN4 O4 S)

Compound Name

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

IUPAC name

N-[(3-chlorophenyl)methyl]-3-(furan-2-yl)-1-(4-methoxybenzenesulfonyl)-1H-124-triazol-5-amine

SMILES

COc(cc1)ccc1S(n1nc(-c2ccco2)nc1NCc1cccc(Cl)c1)(=O)=O

InChI

InChI=1S/C20H17ClN4O4S/c1-28-16-7-9-17(10-8-16)30(26,27)25-20(22-13-14-4-2-5-15(21)12-14)23-19(24-25)18-6-3-11-29-18/h2-12H,13H2,1H3,(H,22,23,24)

InChI Key

DKPHQFWBRDELBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819607

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.9

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.017

Distribution Coefficient, logD

4.017

Water Solubility, LogSw

-4.38

Polar Surface Area

78.356

Acid Dissociation Constant (pKa)

17.42

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

D331-0569 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D331-0569 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D331-0569?
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What is the minimum amount of D331-0569 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D331-0569
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D331-0569
  • 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 D331-0569 available by request