K400-04111 Screening compound: 5-bromo-2-chloro-N-{[4-(4-fluorophenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

K400-04111 Screening compound: 5-bromo-2-chloro-N-{[4-(4-fluorophenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
K400-04111 Screening compound: 5-bromo-2-chloro-N-{[4-(4-fluorophenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-04111
5-bromo-2-chloro-N-{[4-(4-fluorophenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

K400-04111

Molecular Formula

C21H16BrClFN7O2S2 (C21 H16 BrClFN7 O2 S2)

Compound Name

5-bromo-2-chloro-N-{[4-(4-fluorophenyl)-5-({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

5-bromo-2-chloro-N-{[4-(4-fluorophenyl)-5-({[(5-methyl-134-thiadiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

Cc1nnc(NC(CSc2nnc(CNC(c(cc(cc3)Br)c3Cl)=O)n2-c(cc2)ccc2F)=O)s1

InChI

InChI=1S/C21H16BrClFN7O2S2/c1-11-27-29-20(35-11)26-18(32)10-34-21-30-28-17(31(21)14-5-3-13(24)4-6-14)9-25-19(33)15-8-12(22)2-7-16(15)23/h2-8H,9-10H2,1H3,(H,25,33)(H,26,29,32)

InChI Key

RYZMPDRFSACUKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01933709

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

596.89

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.178

Distribution Coefficient, logD

4.137

Water Solubility, LogSw

-4.53

Polar Surface Area

96.874

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

K400-04111 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with K400-04111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-04111?
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What is the minimum amount of K400-04111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-04111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-04111
  • 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 K400-04111 available by request