D336-0513 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-methylbutanamide

D336-0513 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-methylbutanamide
D336-0513 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-methylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0513
N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-methylbutanamide

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

D336-0513

Molecular Formula

C22H23N3O2S2 (C22 H23 N3 O2 S2)

Compound Name

N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-3-methylbutanamide

IUPAC name

N-(2-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-13-benzothiazol-6-yl)-3-methylbutanamide

SMILES

CC(C)CC(Nc(cc1)cc2c1nc(SCC(N(CC1)c3c1cccc3)=O)s2)=O

InChI

InChI=1S/C22H23N3O2S2/c1-14(2)11-20(26)23-16-7-8-17-19(12-16)29-22(24-17)28-13-21(27)25-10-9-15-5-3-4-6-18(15)25/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,26)

InChI Key

RVIHZKAWQTYHHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819731

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.037

Distribution Coefficient, logD

5.037

Water Solubility, LogSw

-4.54

Polar Surface Area

47.621

Acid Dissociation Constant (pKa)

11.38

Base Dissociation Constant (pKb)

1.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D336-0513 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with D336-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0513?
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What is the minimum amount of D336-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0513
  • 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 D336-0513 available by request