C530-0386 Screening compound: N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-10-ethyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C530-0386
N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-10-ethyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C530-0386

Molecular Formula

C₂₈H₂₉ClN₄O₄S (C28 H29 ClN4 O4 S)

Compound Name

N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-10-ethyl-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-9-ethyl-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN(c(cc(cc1)C(NCCN(CC2)CCN2c2cccc(Cl)c2)=O)c1S(c1c2cccc1)(=O)=O)C2=O

InChI

InChI=1S/C28H29ClN4O4S/c1-2-33-24-18-20(10-11-26(24)38(36,37)25-9-4-3-8-23(25)28(33)35)27(34)30-12-13-31-14-16-32(17-15-31)22-7-5-6-21(29)19-22/h3-11,18-19H,2,12-17H2,1H3,(H,30,34)

InChI Key

UMMNAYCMPQAREN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

553.08

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

3.319

Distribution Coefficient, logD

3.295

Water Solubility, LogSw

-3.89

Polar Surface Area

75.875

Acid Dissociation Constant (pK_a)

12.65

Base Dissociation Constant (pK_b)

6.16

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

28.60

C530-0386 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Musculoskeletal
Respiratory tract
Nervous system
Congenital
Skin
Metabolic
Endocrine
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Targets:

GPCR
GPCR

Mechanism of action:

Receptor's ligands
PPI modulators
Receptor's ligands
PPI modulators

Structure:

Mimetics

References: we are preparing a list of scientific research reports with C530-0386 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0386?
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What is the minimum amount of C530-0386 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C530-0386
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for C530-0386

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 C530-0386 available by request