D008-0124 Screening compound: 6-[6,13,15-trioxo-9-(2-thienyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]hexanoic acid

D008-0124 Screening compound: 6-[6,13,15-trioxo-9-(2-thienyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]hexanoic acid
D008-0124 Screening compound: 6-[6,13,15-trioxo-9-(2-thienyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]hexanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0124
6-[6,13,15-trioxo-9-(2-thienyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-en-14-yl]hexanoic 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

D008-0124

Molecular Formula

C23H24N2O5S3 (C23 H24 N2 O5 S3)

Compound Name

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

IUPAC name

6-[61315-trioxo-9-(thiophen-2-yl)-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]hexanoic acid

SMILES

OC(CCCCCN(C(C(C(C1)C2C3c4cccs4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C23H24N2O5S3/c26-13(27)6-2-1-3-7-25-21(28)15-10-9-11(16(15)22(25)29)18-14(10)17(12-5-4-8-31-12)19-20(32-18)24-23(30)33-19/h4-5,8,10-11,14-18H,1-3,6-7,9H2,(H,24,30)(H,26,27)

InChI Key

UECRIQBKZVVKJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.65

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.479

Distribution Coefficient, logD

-0.349

Water Solubility, LogSw

-2.88

Polar Surface Area

82.700

Acid Dissociation Constant (pKa)

4.57

Base Dissociation Constant (pKb)

-14.08

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

56.50

D008-0124 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with D008-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0124?
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What is the minimum amount of D008-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0124
  • 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 D008-0124 available by request