C791-0100 Screening compound: N~8~-{2-[sec-butyl(cyclohexyl)amino]ethyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound C791-0100
N~8~-{2-[sec-butyl(cyclohexyl)amino]ethyl}-11-oxo-10,11-dihydrodibenzo[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

C791-0100

Molecular Formula

C₂₆H₃₃N₃O₂S (C26 H33 N3 O2 S)

Compound Name

N~8~-{2-[sec-butyl(cyclohexyl)amino]ethyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-{2-[(butan-2-yl)(cyclohexyl)amino]ethyl}-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxamide

SMILES

CCC(C)N(CCNC(c(cc1)cc(N2)c1Sc(cccc1)c1C2=O)=O)C1CCCCC1

InChI

InChI=1S/C26H33N3O2S/c1-3-18(2)29(20-9-5-4-6-10-20)16-15-27-25(30)19-13-14-24-22(17-19)28-26(31)21-11-7-8-12-23(21)32-24/h7-8,11-14,17-18,20H,3-6,9-10,15-16H2,1-2H3,(H,27,30)(H,28,31)/t18-/m0/s1

InChI Key

QYJVOLSFWOOVIO-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14795589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.641

Distribution Coefficient, logD

4.207

Water Solubility, LogSw

-5.24

Polar Surface Area

51.857

Acid Dissociation Constant (pK_a)

10.07

Base Dissociation Constant (pK_b)

8.82

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

46.20

C791-0100 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

KRAS-Targeted Library (16000 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 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)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

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

Targets:

Kinases
GPCR
Ion Channels
GPCR

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Structure:

Mimetics

References: we are preparing a list of scientific research reports with C791-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0100?
Check Price and Availability of C791-0100, 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 C791-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for C791-0100
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for C791-0100

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 C791-0100 available by request