K788-3875 Screening compound: N~1~-[3-(methylsulfanyl)phenyl]-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

Chemical Structure Depiction of ChemDiv screening compound K788-3875
N~1~-[3-(methylsulfanyl)phenyl]-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-3875

Molecular Formula

C₂₇H₂₅N₃O₃S₂ (C27 H25 N3 O3 S2)

Compound Name

N~1~-[3-(methylsulfanyl)phenyl]-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

IUPAC name

N-[3-(methylsulfanyl)phenyl]-2-[10-oxo-6-(pyrrolidine-1-carbonyl)-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-9-yl]acetamide

SMILES

CSc1cccc(NC(CN(c(cc(cc2)C(N3CCCC3)=O)c2Sc2c3cccc2)C3=O)=O)c1

InChI

InChI=1S/C27H25N3O3S2/c1-34-20-8-6-7-19(16-20)28-25(31)17-30-22-15-18(26(32)29-13-4-5-14-29)11-12-24(22)35-23-10-3-2-9-21(23)27(30)33/h2-3,6-12,15-16H,4-5,13-14,17H2,1H3,(H,28,31)

InChI Key

XUVOXBFCKDXDOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15104711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

4.755

Distribution Coefficient, logD

4.755

Water Solubility, LogSw

-4.33

Polar Surface Area

55.564

Acid Dissociation Constant (pK_a)

12.56

Base Dissociation Constant (pK_b)

0.33

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

22.20

K788-3875 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Female
Congenital
Skin
Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Targets:

Kinases
GPCR

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Structure:

Mimetics

References: we are preparing a list of scientific research reports with K788-3875 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-3875?
Check Price and Availability of K788-3875, 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 K788-3875 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K788-3875
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K788-3875

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 K788-3875 available by request