5915-0596 Screening compound: 14-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-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

5915-0596 Screening compound: 14-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-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
5915-0596 Screening compound: 14-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-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 5915-0596
14-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-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

5915-0596

Molecular Formula

C27H23ClN2O5S2 (C27 H23 ClN2 O5 S2)

Compound Name

14-(4-chlorophenyl)-9-(3,4-dimethoxyphenyl)-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

14-(4-chlorophenyl)-9-(34-dimethoxyphenyl)-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-ene-61315-trione

SMILES

COc(ccc(C1C(SC(N2)=O)=C2SC(C(C2)C3C(N4c(cc5)ccc5Cl)=O)C1C2C3C4=O)c1)c1OC

InChI

InChI=1S/C27H23ClN2O5S2/c1-34-16-8-3-11(9-17(16)35-2)18-19-14-10-15(22(19)36-24-23(18)37-27(33)29-24)21-20(14)25(31)30(26(21)32)13-6-4-12(28)5-7-13/h3-9,14-15,18-22H,10H2,1-2H3,(H,29,33)

InChI Key

UPYYFINRDNCBPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03676833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.07

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

4.059

Distribution Coefficient, logD

4.059

Water Solubility, LogSw

-4.81

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

37.00

5915-0596 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 5915-0596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5915-0596?
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What is the minimum amount of 5915-0596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5915-0596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5915-0596
  • 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 5915-0596 available by request