C529-0966 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

Chemical Structure Depiction of ChemDiv screening compound C529-0966
ethyl 4-({[10-(2,5-dimethylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

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

C529-0966

Molecular Formula

C₃₁H₃₃N₃O₅S (C31 H33 N3 O5 S)

Compound Name

ethyl 4-({[10-(2,5-dimethylbenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-{9-[(25-dimethylphenyl)methyl]-210-dioxo-2lambda4-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-amido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c(cc1)cc(N(Cc2c(C)ccc(C)c2)C(c2c3cccc2)=O)c1S3=O)=O)=O

InChI

InChI=1S/C31H35N3O5S/c1-4-39-31(37)33-15-13-24(14-16-33)32-29(35)22-11-12-28-26(18-22)34(19-23-17-20(2)9-10-21(23)3)30(36)25-7-5-6-8-27(25)40(28)38/h5-12,17-18,24H,4,13-16,19,40H2,1-3H3,(H,32,35)

InChI Key

SSBBXBHLUXWUNR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767478

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

559.69

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

4.537

Distribution Coefficient, logD

4.537

Water Solubility, LogSw

-4.22

Polar Surface Area

77.703

Acid Dissociation Constant (pK_a)

15.52

Base Dissociation Constant (pK_b)

3.85

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

32.30

C529-0966 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Mechanism of action:

PPI modulators
PPI modulators
Receptor's ligands

Structure:

Cyclic compounds

Targets:

GPCR

References: we are preparing a list of scientific research reports with C529-0966 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C529-0966?
Check Price and Availability of C529-0966, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of C529-0966 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C529-0966
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C529-0966

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 C529-0966 available by request