C561-0412 Screening compound: N-[4-(azepane-1-sulfonyl)phenyl]-3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

C561-0412 Screening compound: N-[4-(azepane-1-sulfonyl)phenyl]-3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide
C561-0412 Screening compound: N-[4-(azepane-1-sulfonyl)phenyl]-3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C561-0412
N-[4-(azepane-1-sulfonyl)phenyl]-3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

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

C561-0412

Molecular Formula

C30H33N3O4S2 (C30 H33 N3 O4 S2)

Compound Name

N-[4-(azepane-1-sulfonyl)phenyl]-3-(benzylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

IUPAC name

(2R)-N-[4-(azepane-1-sulfonyl)phenyl]-3-(benzylsulfanyl)-2-(1-oxo-23-dihydro-1H-isoindol-2-yl)propanamide

SMILES

O=C(C(CSCc1ccccc1)N(Cc1c2cccc1)C2=O)Nc(cc1)ccc1S(N1CCCCCC1)(=O)=O

InChI

InChI=1S/C30H33N3O4S2/c34-29(31-25-14-16-26(17-15-25)39(36,37)32-18-8-1-2-9-19-32)28(22-38-21-23-10-4-3-5-11-23)33-20-24-12-6-7-13-27(24)30(33)35/h3-7,10-17,28H,1-2,8-9,18-22H2,(H,31,34)/t28-/m0/s1

InChI Key

HTVFWLYQGDIKBE-NDEPHWFRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.74

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.008

Distribution Coefficient, logD

5.002

Water Solubility, LogSw

-4.69

Polar Surface Area

71.109

Acid Dissociation Constant (pKa)

9.27

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

C561-0412 in Drug Discovery

Included in Screening Libraries

3D Mimetics PPI Library (1617 compounds)

Anticancer Library (62698 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Mimetics
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with C561-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C561-0412?
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What is the minimum amount of C561-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C561-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C561-0412
  • 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 C561-0412 available by request