6427-1048 Screening compound: 2-[9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

6427-1048 Screening compound: 2-[9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid
6427-1048 Screening compound: 2-[9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6427-1048
2-[9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

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

6427-1048

Molecular Formula

C21H17BrN2O5S2 (C21 H17 BrN2 O5 S2)

Compound Name

2-[9-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]acetic acid

IUPAC name

2-[9-(4-bromophenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]acetic acid

SMILES

OC(CN(C(C(C(C1)C2C3c(cc4)ccc4Br)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C21H17BrN2O5S2/c22-8-3-1-7(2-4-8)12-13-9-5-10(16(13)30-18-17(12)31-21(29)23-18)15-14(9)19(27)24(20(15)28)6-11(25)26/h1-4,9-10,12-16H,5-6H2,(H,23,29)(H,25,26)

InChI Key

BKXAIHBEWJHDDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03847738

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.904

Distribution Coefficient, logD

-2.419

Water Solubility, LogSw

-2.49

Polar Surface Area

81.703

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

42.90

6427-1048 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6427-1048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6427-1048?
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What is the minimum amount of 6427-1048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6427-1048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6427-1048
  • 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 6427-1048 available by request