D426-0994 Screening compound: 2-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-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

D426-0994 Screening compound: 2-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-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
D426-0994 Screening compound: 2-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-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 D426-0994
2-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-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

D426-0994

Molecular Formula

C28H24N2O6S2 (C28 H24 N2 O6 S2)

Compound Name

2-[(9S)-6,13,15-trioxo-9-(3-phenoxyphenyl)-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-[(9S)-61315-trioxo-9-(3-phenoxyphenyl)-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)C2C3c4cc(Oc5ccccc5)ccc4)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C28H24N2O6S2/c1-12(27(33)34)30-25(31)20-16-11-17(21(20)26(30)32)22-19(16)18(23-24(37-22)29-28(35)38-23)13-6-5-9-15(10-13)36-14-7-3-2-4-8-14/h2-10,12,16-22H,11H2,1H3,(H,29,35)(H,33,34)/t12?,16?,17?,18-,19?,20?,21?,22?/m1/s1

InChI Key

QHKJNEMSQKWBSL-ZJQNKWNOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.64

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.429

Distribution Coefficient, logD

-0.657

Water Solubility, LogSw

-4.00

Polar Surface Area

87.816

Acid Dissociation Constant (pKa)

3.31

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

35.70

D426-0994 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 D426-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D426-0994?
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What is the minimum amount of D426-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-0994
  • 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 D426-0994 available by request