D008-0041 Screening compound: 9-(3,4-dimethoxyphenyl)-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

D008-0041 Screening compound: 9-(3,4-dimethoxyphenyl)-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
D008-0041 Screening compound: 9-(3,4-dimethoxyphenyl)-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 D008-0041
9-(3,4-dimethoxyphenyl)-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

D008-0041

Molecular Formula

C28H26N2O5S2 (C28 H26 N2 O5 S2)

Compound Name

9-(3,4-dimethoxyphenyl)-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

9-(34-dimethoxyphenyl)-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)cc(OC)c4OC)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C28H26N2O5S2/c1-12-4-7-14(8-5-12)30-26(31)21-15-11-16(22(21)27(30)32)23-20(15)19(24-25(36-23)29-28(33)37-24)13-6-9-17(34-2)18(10-13)35-3/h4-10,15-16,19-23H,11H2,1-3H3,(H,29,33)

InChI Key

RXOXZUFTCTWSJM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.888

Distribution Coefficient, logD

3.888

Water Solubility, LogSw

-4.00

Polar Surface Area

67.697

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

39.30

D008-0041 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with D008-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D008-0041?
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What is the minimum amount of D008-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0041
  • 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 D008-0041 available by request