D008-0218 Screening compound: 2-[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]propanoic acid

D008-0218 Screening compound: 2-[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]propanoic acid
D008-0218 Screening compound: 2-[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]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0218
2-[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]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

D008-0218

Molecular Formula

C20H18N2O5S3 (C20 H18 N2 O5 S3)

Compound Name

2-[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]propanoic acid

IUPAC name

2-[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]propanoic acid

SMILES

CC(C(O)=O)N(C(C(C(C1)C2C3c4cccs4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C20H18N2O5S3/c1-6(19(25)26)22-17(23)11-7-5-8(12(11)18(22)24)14-10(7)13(9-3-2-4-28-9)15-16(29-14)21-20(27)30-15/h2-4,6-8,10-14H,5H2,1H3,(H,21,27)(H,25,26)

InChI Key

ULMQOLXBKPUMKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.57

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

1.410

Distribution Coefficient, logD

-2.675

Water Solubility, LogSw

-2.24

Polar Surface Area

82.087

Acid Dissociation Constant (pKa)

3.31

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

50.00

D008-0218 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Autophagy-Targeted Library (4564 compounds)

KRAS-Targeted Library (16000 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • 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 D008-0218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0218?
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What is the minimum amount of D008-0218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0218
  • 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 D008-0218 available by request