K788-0744 Screening compound: N~8~-(4-chlorophenethyl)-2-methyl-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide

K788-0744 Screening compound: N~8~-(4-chlorophenethyl)-2-methyl-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide
K788-0744 Screening compound: N~8~-(4-chlorophenethyl)-2-methyl-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-0744
N~8~-(4-chlorophenethyl)-2-methyl-11-propyldibenzo[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

K788-0744

Molecular Formula

C26H25ClN2OS (C26 H25 ClN2 OS)

Compound Name

N~8~-(4-chlorophenethyl)-2-methyl-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[2-(4-chlorophenyl)ethyl]-13-methyl-10-propyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)4691113-heptaene-6-carboxamide

SMILES

CCCC1=Nc(cc(cc2)C(NCCc(cc3)ccc3Cl)=O)c2Sc2c1cc(C)cc2

InChI

InChI=1S/C26H25ClN2OS/c1-3-4-22-21-15-17(2)5-11-24(21)31-25-12-8-19(16-23(25)29-22)26(30)28-14-13-18-6-9-20(27)10-7-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,28,30)

InChI Key

CNNYPCRIPQDYQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03834284

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.02

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.654

Distribution Coefficient, logD

6.653

Water Solubility, LogSw

-6.08

Polar Surface Area

32.485

Acid Dissociation Constant (pKa)

13.06

Base Dissociation Constant (pKb)

4.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

K788-0744 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K788-0744 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-0744?
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What is the minimum amount of K788-0744 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-0744
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-0744
  • 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 K788-0744 available by request