C036-0157 Screening compound: N-[4-(benzyloxy)phenyl]-2-[4-(4-methoxybenzenesulfonyl)-1,4-diazepan-1-yl]acetamide

C036-0157 Screening compound: N-[4-(benzyloxy)phenyl]-2-[4-(4-methoxybenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
C036-0157 Screening compound: N-[4-(benzyloxy)phenyl]-2-[4-(4-methoxybenzenesulfonyl)-1,4-diazepan-1-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C036-0157
N-[4-(benzyloxy)phenyl]-2-[4-(4-methoxybenzenesulfonyl)-1,4-diazepan-1-yl]acetamide

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

C036-0157

Molecular Formula

C27H31N3O5S (C27 H31 N3 O5 S)

Compound Name

N-[4-(benzyloxy)phenyl]-2-[4-(4-methoxybenzenesulfonyl)-1,4-diazepan-1-yl]acetamide

IUPAC name

N-[4-(benzyloxy)phenyl]-2-[4-(4-methoxybenzenesulfonyl)-14-diazepan-1-yl]acetamide

SMILES

COc(cc1)ccc1S(N1CCN(CC(Nc(cc2)ccc2OCc2ccccc2)=O)CCC1)(=O)=O

InChI

InChI=1S/C27H31N3O5S/c1-34-24-12-14-26(15-13-24)36(32,33)30-17-5-16-29(18-19-30)20-27(31)28-23-8-10-25(11-9-23)35-21-22-6-3-2-4-7-22/h2-4,6-15H,5,16-21H2,1H3,(H,28,31)

InChI Key

HEMIXDWFMUVOCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713744

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.379

Distribution Coefficient, logD

4.379

Water Solubility, LogSw

-4.23

Polar Surface Area

73.742

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

3.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

C036-0157 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with C036-0157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C036-0157?
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What is the minimum amount of C036-0157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C036-0157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C036-0157
  • 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 C036-0157 available by request