D008-0053 Screening compound: 4-[9-(3,4-dimethoxyphenyl)-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]butanoic acid

D008-0053 Screening compound: 4-[9-(3,4-dimethoxyphenyl)-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]butanoic acid
D008-0053 Screening compound: 4-[9-(3,4-dimethoxyphenyl)-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]butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0053
4-[9-(3,4-dimethoxyphenyl)-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]butanoic 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

D008-0053

Molecular Formula

C25H26N2O7S2 (C25 H26 N2 O7 S2)

Compound Name

4-[9-(3,4-dimethoxyphenyl)-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]butanoic acid

IUPAC name

4-[9-(34-dimethoxyphenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]butanoic acid

SMILES

COc(ccc(C1C(SC(N2)=O)=C2SC(C(C2)C3C(N4CCCC(O)=O)=O)C1C2C3C4=O)c1)c1OC

InChI

InChI=1S/C25H26N2O7S2/c1-33-13-6-5-10(8-14(13)34-2)16-17-11-9-12(20(17)35-22-21(16)36-25(32)26-22)19-18(11)23(30)27(24(19)31)7-3-4-15(28)29/h5-6,8,11-12,16-20H,3-4,7,9H2,1-2H3,(H,26,32)(H,28,29)

InChI Key

OYHUVFMUVOPDKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838655

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.62

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.507

Distribution Coefficient, logD

-1.306

Water Solubility, LogSw

-2.27

Polar Surface Area

96.943

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

52.00

D008-0053 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D008-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0053?
Check Price and Availability of D008-0053, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D008-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0053
  • 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 D008-0053 available by request