K788-9971 Screening compound: (2Z)-4-[(3-methylphenyl)methyl]-2-(phenylmethylidene)-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

K788-9971 Screening compound: (2Z)-4-[(3-methylphenyl)methyl]-2-(phenylmethylidene)-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
K788-9971 Screening compound: (2Z)-4-[(3-methylphenyl)methyl]-2-(phenylmethylidene)-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-9971
(2Z)-4-[(3-methylphenyl)methyl]-2-(phenylmethylidene)-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

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

K788-9971

Molecular Formula

C33H28N2O2S (C33 H28 N2 O2 S)

Compound Name

(2Z)-4-[(3-methylphenyl)methyl]-2-(phenylmethylidene)-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

IUPAC name

(2Z)-4-[(3-methylphenyl)methyl]-2-(phenylmethylidene)-6-(1234-tetrahydroisoquinoline-2-carbonyl)-34-dihydro-2H-14-benzothiazin-3-one

SMILES

Cc1cccc(CN(c(cc(cc2)C(N(CC3)Cc4c3cccc4)=O)c2S/C2=C\c3ccccc3)C2=O)c1

InChI

InChI=1S/C33H28N2O2S/c1-23-8-7-11-25(18-23)21-35-29-20-27(32(36)34-17-16-26-12-5-6-13-28(26)22-34)14-15-30(29)38-31(33(35)37)19-24-9-3-2-4-10-24/h2-15,18-20H,16-17,21-22H2,1H3

InChI Key

UBBWBXBJIOTGOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15108924

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.66

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.091

Distribution Coefficient, logD

7.091

Water Solubility, LogSw

-5.61

Polar Surface Area

31.380

Acid Dissociation Constant (pKa)

25.26

Base Dissociation Constant (pKb)

-4.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.20

K788-9971 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 K788-9971 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-9971?
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What is the minimum amount of K788-9971 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-9971
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-9971
  • 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 K788-9971 available by request