D426-0954 Screening compound: 2-[(9S)-9-(2-furyl)-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]acetic acid

D426-0954 Screening compound: 2-[(9S)-9-(2-furyl)-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]acetic acid
D426-0954 Screening compound: 2-[(9S)-9-(2-furyl)-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]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D426-0954
2-[(9S)-9-(2-furyl)-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]acetic 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

D426-0954

Molecular Formula

C19H16N2O6S2 (C19 H16 N2 O6 S2)

Compound Name

2-[(9S)-9-(2-furyl)-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]acetic acid

IUPAC name

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

SMILES

OC(CN(C(C(C(C1)C2C3c4ccco4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O)=O

InChI

InChI=1S/C19H16N2O6S2/c22-9(23)5-21-17(24)11-6-4-7(12(11)18(21)25)14-10(6)13(8-2-1-3-27-8)15-16(28-14)20-19(26)29-15/h1-3,6-7,10-14H,4-5H2,(H,20,26)(H,22,23)/t6?,7?,10?,11?,12?,13-,14?/m0/s1

InChI Key

VEAZGPPZOQXRGA-PABWMADASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.48

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.276

Distribution Coefficient, logD

-4.047

Water Solubility, LogSw

-2.11

Polar Surface Area

90.282

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-0.13

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

47.40

D426-0954 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D426-0954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D426-0954?
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What is the minimum amount of D426-0954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-0954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-0954
  • 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 D426-0954 available by request