K400-07733 Screening compound: 2-{[4-(3-chlorophenyl)-5-[(2-phenylacetamido)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide

K400-07733 Screening compound: 2-{[4-(3-chlorophenyl)-5-[(2-phenylacetamido)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
K400-07733 Screening compound: 2-{[4-(3-chlorophenyl)-5-[(2-phenylacetamido)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-07733
2-{[4-(3-chlorophenyl)-5-[(2-phenylacetamido)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide

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

K400-07733

Molecular Formula

C26H21ClF3N5O2S (C26 H21 ClF3 N5 O2 S)

Compound Name

2-{[4-(3-chlorophenyl)-5-[(2-phenylacetamido)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-{[4-(3-chlorophenyl)-5-[(2-phenylacetamido)methyl]-4H-124-triazol-3-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide

SMILES

O=C(Cc1ccccc1)NCc(n1-c2cccc(Cl)c2)nnc1SCC(Nc1c(C(F)(F)F)cccc1)=O

InChI

InChI=1S/C26H21ClF3N5O2S/c27-18-9-6-10-19(14-18)35-22(15-31-23(36)13-17-7-2-1-3-8-17)33-34-25(35)38-16-24(37)32-21-12-5-4-11-20(21)26(28,29)30/h1-12,14H,13,15-16H2,(H,31,36)(H,32,37)

InChI Key

ASGJPXIHDMRXOB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088458

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.604

Distribution Coefficient, logD

4.604

Water Solubility, LogSw

-4.76

Polar Surface Area

72.612

Acid Dissociation Constant (pKa)

12.65

Base Dissociation Constant (pKb)

0.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

K400-07733 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K400-07733 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-07733?
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What is the minimum amount of K400-07733 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-07733
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-07733
  • 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 K400-07733 available by request