E738-0467 Screening compound: 2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-methoxybenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide

E738-0467 Screening compound: 2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-methoxybenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide
E738-0467 Screening compound: 2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-methoxybenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound E738-0467
2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-methoxybenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide

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

E738-0467

Molecular Formula

C26H19BrFN3O4S (C26 H19 BrFN3 O4 S)

Compound Name

2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-methoxybenzyl)-5,5-dioxo-5,6-dihydro-4H-5lambda~6~-pyrano[3,2-c][2,1]benzothiazin-3-yl cyanide

IUPAC name

4-amino-6-(5-bromo-2-fluorophenyl)-9-[(3-methoxyphenyl)methyl]-88-dioxo-3-oxa-8lambda6-thia-9-azatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)41012-pentaene-5-carbonitrile

SMILES

COc1cccc(CN(c(cccc2)c2C2=C3C(c(cc(cc4)Br)c4F)C(C#N)=C(N)O2)S3(=O)=O)c1

InChI

InChI=1S/C26H19BrFN3O4S/c1-34-17-6-4-5-15(11-17)14-31-22-8-3-2-7-18(22)24-25(36(31,32)33)23(20(13-29)26(30)35-24)19-12-16(27)9-10-21(19)28/h2-12,23H,14,30H2,1H3/t23-/m0/s1

InChI Key

HZOAIVKTQNULAZ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14914537

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.081

Distribution Coefficient, logD

5.081

Water Solubility, LogSw

-5.08

Polar Surface Area

85.117

Acid Dissociation Constant (pKa)

15.22

Base Dissociation Constant (pKb)

0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.50

E738-0467 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 E738-0467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E738-0467?
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What is the minimum amount of E738-0467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E738-0467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E738-0467
  • 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 E738-0467 available by request