C867-0099 Screening compound: N~1~-(4-chlorophenyl)-2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

C867-0099 Screening compound: N~1~-(4-chlorophenyl)-2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
C867-0099 Screening compound: N~1~-(4-chlorophenyl)-2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C867-0099
N~1~-(4-chlorophenyl)-2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-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

C867-0099

Molecular Formula

C18H17ClN2O4S (C18 H17 ClN2 O4 S)

Compound Name

N~1~-(4-chlorophenyl)-2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

IUPAC name

N-(4-chlorophenyl)-2-(2-methyl-114-trioxo-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamide

SMILES

CC(CC(N(CC(Nc(cc1)ccc1Cl)=O)c1c2cccc1)=O)S2(=O)=O

InChI

InChI=1S/C18H17ClN2O4S/c1-12-10-18(23)21(15-4-2-3-5-16(15)26(12,24)25)11-17(22)20-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-/m1/s1

InChI Key

YTSAYHGUKVIKPQ-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD05898971

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.749

Distribution Coefficient, logD

2.749

Water Solubility, LogSw

-3.50

Polar Surface Area

68.079

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

C867-0099 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C867-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0099?
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What is the minimum amount of C867-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0099
  • 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 C867-0099 available by request