8014-9216 Screening compound: 9-bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-2,11-dihydro[1]benzoxepino[4,3,2-cd]indole

8014-9216 Screening compound: 9-bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-2,11-dihydro[1]benzoxepino[4,3,2-cd]indole
8014-9216 Screening compound: 9-bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-2,11-dihydro[1]benzoxepino[4,3,2-cd]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9216
9-bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-2,11-dihydro[1]benzoxepino[4,3,2-cd]indole

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

8014-9216

Molecular Formula

C22H15BrN2O5S (C22 H15 BrN2 O5 S)

Compound Name

9-bromo-2-[(4-methylphenyl)sulfonyl]-4-nitro-2,11-dihydro[1]benzoxepino[4,3,2-cd]indole

IUPAC name

6-bromo-12-(4-methylbenzenesulfonyl)-15-nitro-2-oxa-12-azatetracyclo[8.6.1.0^{38}.0^{1317}]heptadeca-1(16)3(8)461013(17)14-heptaene

SMILES

Cc(cc1)ccc1S(n1c2cc([N+]([O-])=O)cc(Oc(cc3)c(C4)cc3Br)c2c4c1)(=O)=O

InChI

InChI=1S/C22H15BrN2O5S/c1-13-2-5-18(6-3-13)31(28,29)24-12-15-8-14-9-16(23)4-7-20(14)30-21-11-17(25(26)27)10-19(24)22(15)21/h2-7,9-12H,8H2,1H3

InChI Key

ZNSXZHZCCBFGNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820965

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.34

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.044

Distribution Coefficient, logD

6.044

Water Solubility, LogSw

-5.77

Polar Surface Area

69.757

Acid Dissociation Constant (pKa)

25.91

Base Dissociation Constant (pKb)

-13.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

8014-9216 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8014-9216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9216?
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What is the minimum amount of 8014-9216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9216
  • 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 8014-9216 available by request