D336-0519 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-ethylbutanamide

D336-0519 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-ethylbutanamide
D336-0519 Screening compound: N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-ethylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0519
N-(2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-yl)-2-ethylbutanamide

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

D336-0519

Molecular Formula

C23H25N3O2S2 (C23 H25 N3 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C23H25N3O2S2/c1-3-15(4-2)22(28)24-17-9-10-18-20(13-17)30-23(25-18)29-14-21(27)26-12-11-16-7-5-6-8-19(16)26/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,24,28)

InChI Key

HTJJBWFVJABACL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819733

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.227

Distribution Coefficient, logD

5.227

Water Solubility, LogSw

-4.92

Polar Surface Area

47.834

Acid Dissociation Constant (pKa)

11.12

Base Dissociation Constant (pKb)

1.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

D336-0519 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 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 D336-0519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0519?
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What is the minimum amount of D336-0519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0519
  • 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 D336-0519 available by request