A0062368 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-(piperidine-1-sulfonyl)benzamide

A0062368 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-(piperidine-1-sulfonyl)benzamide
A0062368 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-(piperidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062368
N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-(piperidine-1-sulfonyl)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

A0062368

Molecular Formula

C33H36N6O4S2 (C33 H36 N6 O4 S2)

Compound Name

N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-(piperidine-1-sulfonyl)benzamide

IUPAC name

N-[(5-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(25-dimethylphenyl)-4H-124-triazol-3-yl)methyl]-4-(piperidine-1-sulfonyl)benzamide

SMILES

Cc1cc(-n2c(SCC(N(CC3)c4c3cccc4)=O)nnc2CNC(c(cc2)ccc2S(N2CCCCC2)(=O)=O)=O)c(C)cc1

InChI

InChI=1S/C33H36N6O4S2/c1-23-10-11-24(2)29(20-23)39-30(35-36-33(39)44-22-31(40)38-19-16-25-8-4-5-9-28(25)38)21-34-32(41)26-12-14-27(15-13-26)45(42,43)37-17-6-3-7-18-37/h4-5,8-15,20H,3,6-7,16-19,21-22H2,1-2H3,(H,34,41)

InChI Key

UKCRFUNHVBAWAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

644.82

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.723

Distribution Coefficient, logD

4.723

Water Solubility, LogSw

-4.29

Polar Surface Area

97.207

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

A0062368 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 A0062368 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062368?
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What is the minimum amount of A0062368 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062368
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062368
  • 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 A0062368 available by request