D008-0089 Screening compound: 2-[9-(4-fluorophenyl)-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]-4-methylpentanoic acid

D008-0089 Screening compound: 2-[9-(4-fluorophenyl)-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]-4-methylpentanoic acid
D008-0089 Screening compound: 2-[9-(4-fluorophenyl)-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]-4-methylpentanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0089
2-[9-(4-fluorophenyl)-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]-4-methylpentanoic 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

D008-0089

Molecular Formula

C25H25FN2O5S2 (C25 H25 FN2 O5 S2)

Compound Name

2-[9-(4-fluorophenyl)-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]-4-methylpentanoic acid

IUPAC name

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

SMILES

CC(C)CC(C(O)=O)N(C(C(C(C1)C2C3c(cc4)ccc4F)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C25H25FN2O5S2/c1-9(2)7-14(24(31)32)28-22(29)17-12-8-13(18(17)23(28)30)19-16(12)15(10-3-5-11(26)6-4-10)20-21(34-19)27-25(33)35-20/h3-6,9,12-19H,7-8H2,1-2H3,(H,27,33)(H,31,32)

InChI Key

CCKFPTFOZQVPQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838716

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.61

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.065

Distribution Coefficient, logD

-0.990

Water Solubility, LogSw

-3.40

Polar Surface Area

80.653

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

52.00

D008-0089 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D008-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0089?
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What is the minimum amount of D008-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0089
  • 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 D008-0089 available by request