E589-0264 Screening compound: 4-acetyl-N-{[4-(azepane-1-carbonyl)cyclohexyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

E589-0264 Screening compound: 4-acetyl-N-{[4-(azepane-1-carbonyl)cyclohexyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
E589-0264 Screening compound: 4-acetyl-N-{[4-(azepane-1-carbonyl)cyclohexyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-0264
4-acetyl-N-{[4-(azepane-1-carbonyl)cyclohexyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

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

E589-0264

Molecular Formula

C24H35N3O5S (C24 H35 N3 O5 S)

Compound Name

4-acetyl-N-{[4-(azepane-1-carbonyl)cyclohexyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

IUPAC name

4-acetyl-N-{[4-(azepane-1-carbonyl)cyclohexyl]methyl}-34-dihydro-2H-14-benzoxazine-6-sulfonamide

SMILES

CC(N1c(cc(cc2)S(NCC(CC3)CCC3C(N3CCCCCC3)=O)(=O)=O)c2OCC1)=O

InChI

InChI=1S/C24H35N3O5S/c1-18(28)27-14-15-32-23-11-10-21(16-22(23)27)33(30,31)25-17-19-6-8-20(9-7-19)24(29)26-12-4-2-3-5-13-26/h10-11,16,19-20,25H,2-9,12-15,17H2,1H3

InChI Key

AUCWMNFILIJEED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14900234

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.63

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.490

Distribution Coefficient, logD

3.490

Water Solubility, LogSw

-3.83

Polar Surface Area

83.172

Acid Dissociation Constant (pKa)

11.75

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

E589-0264 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 E589-0264 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-0264?
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What is the minimum amount of E589-0264 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-0264
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-0264
  • 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 E589-0264 available by request