C530-0600 Screening compound: 10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C530-0600
10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-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

C530-0600

Molecular Formula

C₂₉H₂₉N₃O₅S (C29 H29 N3 O5 S)

Compound Name

10-(3-methylbenzyl)-5,5,11-trioxo-N~8~-[3-(2-oxo-1-pyrrolidinyl)propyl]-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(3-methylphenyl)methyl]-2210-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

Cc1cccc(CN(c(cc(cc2)C(NCCCN(CCC3)C3=O)=O)c2S(c2c3cccc2)(=O)=O)C3=O)c1

InChI

InChI=1S/C29H29N3O5S/c1-20-7-4-8-21(17-20)19-32-24-18-22(28(34)30-14-6-16-31-15-5-11-27(31)33)12-13-26(24)38(36,37)25-10-3-2-9-23(25)29(32)35/h2-4,7-10,12-13,17-18H,5-6,11,14-16,19H2,1H3,(H,30,34)

InChI Key

YWPQGZOHJXPCQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767715

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.705

Distribution Coefficient, logD

2.705

Water Solubility, LogSw

-3.50

Polar Surface Area

86.148

Acid Dissociation Constant (pK_a)

14.37

Base Dissociation Constant (pK_b)

-1.61

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

27.60

C530-0600 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Library (67538 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:

Infections
Immune system
animal
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 C530-0600 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0600?
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What is the minimum amount of C530-0600 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C530-0600
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C530-0600

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 C530-0600 available by request