8016-2646 Screening compound: 3-methylbutyl 2-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-sulfonamido)-2-phenylacetate

8016-2646 Screening compound: 3-methylbutyl 2-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-sulfonamido)-2-phenylacetate
8016-2646 Screening compound: 3-methylbutyl 2-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-sulfonamido)-2-phenylacetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2646
3-methylbutyl 2-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-sulfonamido)-2-phenylacetate

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

8016-2646

Molecular Formula

C22H28N2O6S2 (C22 H28 N2 O6 S2)

Compound Name

3-methylbutyl 2-(1-methanesulfonyl-2,3-dihydro-1H-indole-5-sulfonamido)-2-phenylacetate

IUPAC name

3-methylbutyl 2-(1-methanesulfonyl-23-dihydro-1H-indole-5-sulfonamido)-2-phenylacetate

SMILES

CC(C)CCOC(C(c1ccccc1)NS(c(cc1)cc(CC2)c1N2S(C)(=O)=O)(=O)=O)=O

InChI

InChI=1S/C22H28N2O6S2/c1-16(2)12-14-30-22(25)21(17-7-5-4-6-8-17)23-32(28,29)19-9-10-20-18(15-19)11-13-24(20)31(3,26)27/h4-10,15-16,21,23H,11-14H2,1-3H3/t21-/m1/s1

InChI Key

NEBMOUOIZADXEY-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD05855071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.456

Distribution Coefficient, logD

3.455

Water Solubility, LogSw

-3.92

Polar Surface Area

93.892

Acid Dissociation Constant (pKa)

9.90

Base Dissociation Constant (pKb)

-6.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

8016-2646 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-2646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2646?
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What is the minimum amount of 8016-2646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2646
  • 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 8016-2646 available by request