J030-0594 Screening compound: 3-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N~2~,N~2~-diethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-2-sulfonamide

J030-0594 Screening compound: 3-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N~2~,N~2~-diethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-2-sulfonamide
J030-0594 Screening compound: 3-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N~2~,N~2~-diethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-2-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J030-0594
3-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N~2~,N~2~-diethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-2-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

J030-0594

Molecular Formula

C30H27N5O5S (C30 H27 N5 O5 S)

Compound Name

3-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N~2~,N~2~-diethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]oxazepine-2-sulfonamide

IUPAC name

14-[2-(2H-123-benzotriazol-2-yl)-4-methylphenoxy]-NN-diethyl-10-oxo-2-oxa-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3571113-hexaene-13-sulfonamide

SMILES

CCN(CC)S(c(cc(c(Oc(cccc1)c1N1)c2)C1=O)c2Oc(ccc(C)c1)c1-n1nc(cccc2)c2n1)(=O)=O

InChI

InChI=1S/C30H27N5O5S/c1-4-34(5-2)41(37,38)29-17-20-27(39-25-13-9-8-12-23(25)31-30(20)36)18-28(29)40-26-15-14-19(3)16-24(26)35-32-21-10-6-7-11-22(21)33-35/h6-18H,4-5H2,1-3H3,(H,31,36)

InChI Key

FZULAPKDERXQAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

569.64

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.301

Distribution Coefficient, logD

6.278

Water Solubility, LogSw

-5.49

Polar Surface Area

94.091

Acid Dissociation Constant (pKa)

8.67

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

J030-0594 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J030-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J030-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J030-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J030-0594
  • 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 J030-0594 available by request