C450-0453 Screening compound: 3-[2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanamido]benzoic acid

C450-0453 Screening compound: 3-[2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanamido]benzoic acid
C450-0453 Screening compound: 3-[2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanamido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C450-0453
3-[2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanamido]benzoic acid

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

C450-0453

Molecular Formula

C26H25N3O6S (C26 H25 N3 O6 S)

Compound Name

3-[2-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanamido]benzoic acid

IUPAC name

3-[2-(1-acetyl-23-dihydro-1H-indole-5-sulfonamido)-3-phenylpropanamido]benzoic acid

SMILES

CC(N(CC1)c(cc2)c1cc2S(NC(Cc1ccccc1)C(Nc1cc(C(O)=O)ccc1)=O)(=O)=O)=O

InChI

InChI=1S/C26H25N3O6S/c1-17(30)29-13-12-19-16-22(10-11-24(19)29)36(34,35)28-23(14-18-6-3-2-4-7-18)25(31)27-21-9-5-8-20(15-21)26(32)33/h2-11,15-16,23,28H,12-14H2,1H3,(H,27,31)(H,32,33)/t23-/m0/s1

InChI Key

YGXZCMPDFIROHP-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14759397

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.57

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.703

Distribution Coefficient, logD

0.817

Water Solubility, LogSw

-3.97

Polar Surface Area

109.758

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-2.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

C450-0453 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C450-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C450-0453?
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What is the minimum amount of C450-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C450-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C450-0453
  • 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 C450-0453 available by request