K788-8953 Screening compound: ethyl 1-(4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-3-carboxylate

K788-8953 Screening compound: ethyl 1-(4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-3-carboxylate
K788-8953 Screening compound: ethyl 1-(4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8953
ethyl 1-(4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-3-carboxylate

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

K788-8953

Molecular Formula

C31H29ClN2O4S (C31 H29 ClN2 O4 S)

Compound Name

ethyl 1-(4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-3-carboxylate

IUPAC name

ethyl 1-(4-{[(2E)-4-[(3-chlorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(c1ccc(/C=C2/Sc(cccc3)c3N(Cc3cccc(Cl)c3)C2=O)cc1)=O)=O

InChI

InChI=1S/C31H29ClN2O4S/c1-2-38-31(37)24-8-6-16-33(20-24)29(35)23-14-12-21(13-15-23)18-28-30(36)34(19-22-7-5-9-25(32)17-22)26-10-3-4-11-27(26)39-28/h3-5,7,9-15,17-18,24H,2,6,8,16,19-20H2,1H3/t24-/m0/s1

InChI Key

RCJNEDGPGDQQNW-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD15108170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

561.1

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.161

Distribution Coefficient, logD

6.161

Water Solubility, LogSw

-6.02

Polar Surface Area

52.405

Acid Dissociation Constant (pKa)

22.44

Base Dissociation Constant (pKb)

-4.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.80

K788-8953 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 K788-8953 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8953?
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What is the minimum amount of K788-8953 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8953
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8953
  • 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 K788-8953 available by request