D426-1117 Screening compound: 4-[(9S)-9-(4-hydroxy-3,5-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

D426-1117 Screening compound: 4-[(9S)-9-(4-hydroxy-3,5-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
D426-1117 Screening compound: 4-[(9S)-9-(4-hydroxy-3,5-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 D426-1117
4-[(9S)-9-(4-hydroxy-3,5-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

D426-1117

Molecular Formula

C25H26N2O8S2 (C25 H26 N2 O8 S2)

Compound Name

4-[(9S)-9-(4-hydroxy-3,5-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-[(9S)-9-(4-hydroxy-35-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

COc1cc(C2C(SC(N3)=O)=C3SC(C(C3)C4C(N5CCCC(O)=O)=O)C2C3C4C5=O)cc(OC)c1O

InChI

InChI=1S/C25H26N2O8S2/c1-34-12-6-9(7-13(35-2)19(12)30)15-16-10-8-11(20(16)36-22-21(15)37-25(33)26-22)18-17(10)23(31)27(24(18)32)5-3-4-14(28)29/h6-7,10-11,15-18,20,30H,3-5,8H2,1-2H3,(H,26,33)(H,28,29)/t10?,11?,15-,16?,17?,18?,20?/m1/s1

InChI Key

QCROTELSISKDDD-RWXMFBBISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.62

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.810

Distribution Coefficient, logD

-2.003

Water Solubility, LogSw

-2.17

Polar Surface Area

112.422

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

52.00

D426-1117 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 D426-1117 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D426-1117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-1117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-1117
  • 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 D426-1117 available by request