C450-0113 Screening compound: 2-{[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}-3-methyl-N-(4-methyl-2-pyridyl)butanamide

C450-0113 Screening compound: 2-{[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}-3-methyl-N-(4-methyl-2-pyridyl)butanamide
C450-0113 Screening compound: 2-{[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}-3-methyl-N-(4-methyl-2-pyridyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C450-0113
2-{[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}-3-methyl-N-(4-methyl-2-pyridyl)butanamide

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

C450-0113

Molecular Formula

C21H26N4O4S (C21 H26 N4 O4 S)

Compound Name

2-{[(1-acetyl-2,3-dihydro-1H-indol-5-yl)sulfonyl]amino}-3-methyl-N-(4-methyl-2-pyridyl)butanamide

IUPAC name

2-(1-acetyl-23-dihydro-1H-indole-5-sulfonamido)-3-methyl-N-(4-methylpyridin-2-yl)butanamide

SMILES

CC(C)C(C(Nc1nccc(C)c1)=O)NS(c(cc1)cc(CC2)c1N2C(C)=O)(=O)=O

InChI

InChI=1S/C21H26N4O4S/c1-13(2)20(21(27)23-19-11-14(3)7-9-22-19)24-30(28,29)17-5-6-18-16(12-17)8-10-25(18)15(4)26/h5-7,9,11-13,20,24H,8,10H2,1-4H3,(H,22,23,27)/t20-/m0/s1

InChI Key

XMJAGWNKOFQMRN-FQEVSTJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.356

Distribution Coefficient, logD

2.354

Water Solubility, LogSw

-2.88

Polar Surface Area

90.958

Acid Dissociation Constant (pKa)

9.65

Base Dissociation Constant (pKb)

4.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C450-0113 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C450-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C450-0113?
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What is the minimum amount of C450-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C450-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C450-0113
  • 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 C450-0113 available by request