K788-1404 Screening compound: N-[1-(adamantan-1-yl)ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide

K788-1404 Screening compound: N-[1-(adamantan-1-yl)ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide
K788-1404 Screening compound: N-[1-(adamantan-1-yl)ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-1404
N-[1-(adamantan-1-yl)ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-1404

Molecular Formula

C29H31ClN2O2S (C29 H31 ClN2 O2 S)

Compound Name

N-[1-(adamantan-1-yl)ethyl]-2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]acetamide

IUPAC name

2-[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzothiazin-4-yl]-N-{1-[(3R5S7s)-adamantan-1-yl]ethyl}acetamide

SMILES

CC(C1(C[C@H](C2)C3)C[C@H]3C[C@H]2C1)NC(CN(c(cccc1)c1S/C1=C\c2cccc(Cl)c2)C1=O)=O

InChI

InChI=1S/C29H31ClN2O2S/c1-18(29-14-20-9-21(15-29)11-22(10-20)16-29)31-27(33)17-32-24-7-2-3-8-25(24)35-26(28(32)34)13-19-5-4-6-23(30)12-19/h2-8,12-13,18,20-22H,9-11,14-17H2,1H3,(H,31,33)/t18-,20?,21?,22?,29?/m0/s1

InChI Key

KUDQUEVRQUMADA-CPLFSFDISA-N

MDL Number (MFCD)

MFCD15141906

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.1

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

6.688

Distribution Coefficient, logD

6.688

Water Solubility, LogSw

-6.19

Polar Surface Area

38.738

Acid Dissociation Constant (pKa)

14.82

Base Dissociation Constant (pKb)

0.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.80

K788-1404 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K788-1404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-1404?
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What is the minimum amount of K788-1404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-1404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-1404
  • 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 K788-1404 available by request