D426-0331 Screening compound: (9S)-9-[4-(dimethylamino)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione

D426-0331 Screening compound: (9S)-9-[4-(dimethylamino)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione
D426-0331 Screening compound: (9S)-9-[4-(dimethylamino)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D426-0331
(9S)-9-[4-(dimethylamino)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione

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

D426-0331

Molecular Formula

C28H27N3O3S2 (C28 H27 N3 O3 S2)

Compound Name

(9S)-9-[4-(dimethylamino)phenyl]-14-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.0~2,10~.0~4,8~.0~12,16~]heptadec-4(8)-ene-6,13,15-trione

IUPAC name

(9S)-9-[4-(dimethylamino)phenyl]-14-(4-methylphenyl)-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-ene-61315-trione

SMILES

Cc(cc1)ccc1N(C(C(C(C1)C2C3c(cc4)ccc4N(C)C)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C28H27N3O3S2/c1-13-4-8-16(9-5-13)31-26(32)21-17-12-18(22(21)27(31)33)23-20(17)19(24-25(35-23)29-28(34)36-24)14-6-10-15(11-7-14)30(2)3/h4-11,17-23H,12H2,1-3H3,(H,29,34)/t17?,18?,19-,20?,21?,22?,23?/m1/s1

InChI Key

WIXKCEDCWUSUAG-WKYCHZGPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.310

Distribution Coefficient, logD

4.308

Water Solubility, LogSw

-4.32

Polar Surface Area

55.241

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

5.06

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

39.30

D426-0331 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D426-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D426-0331?
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What is the minimum amount of D426-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D426-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D426-0331
  • 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 D426-0331 available by request