K788-0691 Screening compound: 11-ethyl-2-methyl-N~8~-[2-(1-pyrrolidinyl)ethyl]dibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-0691 Screening compound: 11-ethyl-2-methyl-N~8~-[2-(1-pyrrolidinyl)ethyl]dibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-0691 Screening compound: 11-ethyl-2-methyl-N~8~-[2-(1-pyrrolidinyl)ethyl]dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-0691
11-ethyl-2-methyl-N~8~-[2-(1-pyrrolidinyl)ethyl]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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-0691

Molecular Formula

C23H27N3OS (C23 H27 N3 OS)

Compound Name

11-ethyl-2-methyl-N~8~-[2-(1-pyrrolidinyl)ethyl]dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

10-ethyl-13-methyl-N-[2-(pyrrolidin-1-yl)ethyl]-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)4691113-heptaene-6-carboxamide

SMILES

CCC1=Nc(cc(cc2)C(NCCN3CCCC3)=O)c2Sc2c1cc(C)cc2

InChI

InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7-17(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,24,27)

InChI Key

HODPLEGLZDUXND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03834277

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.387

Distribution Coefficient, logD

2.978

Water Solubility, LogSw

-4.13

Polar Surface Area

36.834

Acid Dissociation Constant (pKa)

12.47

Base Dissociation Constant (pKb)

8.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

K788-0691 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with K788-0691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-0691?
Check Price and Availability of K788-0691, 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 K788-0691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-0691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-0691
  • 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 K788-0691 available by request