D426-1060 Screening compound: 3-[(9S)-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]propanoic acid

D426-1060 Screening compound: 3-[(9S)-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]propanoic acid
D426-1060 Screening compound: 3-[(9S)-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]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D426-1060
3-[(9S)-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]propanoic 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

D426-1060

Molecular Formula

C22H19BrN2O5S2 (C22 H19 BrN2 O5 S2)

Compound Name

3-[(9S)-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]propanoic acid

IUPAC name

3-[(9S)-9-(4-bromophenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]propanoic acid

SMILES

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

InChI

InChI=1S/C22H19BrN2O5S2/c23-9-3-1-8(2-4-9)13-14-10-7-11(17(14)31-19-18(13)32-22(30)24-19)16-15(10)20(28)25(21(16)29)6-5-12(26)27/h1-4,10-11,13-17H,5-7H2,(H,24,30)(H,26,27)/t10?,11?,13-,14?,15?,16?,17?/m0/s1

InChI Key

TWDRDVAODOOJMG-XBXACVJFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.320

Distribution Coefficient, logD

-0.212

Water Solubility, LogSw

-2.83

Polar Surface Area

81.682

Acid Dissociation Constant (pKa)

4.87

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

45.50

References: we are preparing a list of scientific research reports with D426-1060 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D426-1060?
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What is the minimum amount of D426-1060 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-1060
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-1060
  • 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 D426-1060 available by request