D008-0013 Screening compound: 2-[9-(3,4-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]-3-methylbutanoic acid

D008-0013 Screening compound: 2-[9-(3,4-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]-3-methylbutanoic acid
D008-0013 Screening compound: 2-[9-(3,4-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]-3-methylbutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D008-0013
2-[9-(3,4-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]-3-methylbutanoic 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

D008-0013

Molecular Formula

C26H28N2O7S2 (C26 H28 N2 O7 S2)

Compound Name

2-[9-(3,4-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]-3-methylbutanoic acid

IUPAC name

2-[9-(34-dimethoxyphenyl)-61315-trioxo-37-dithia-514-diazapentacyclo[9.5.1.0^{210}.0^{48}.0^{1216}]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

SMILES

CC(C)C(C(O)=O)N(C(C(C(C1)C2C3c(cc4)cc(OC)c4OC)C4C1C2SC(N1)=C3SC1=O)=O)C4=O

InChI

InChI=1S/C26H28N2O7S2/c1-9(2)19(25(31)32)28-23(29)17-11-8-12(18(17)24(28)30)20-16(11)15(21-22(36-20)27-26(33)37-21)10-5-6-13(34-3)14(7-10)35-4/h5-7,9,11-12,15-20H,8H2,1-4H3,(H,27,33)(H,31,32)

InChI Key

NAMMCIQHOMZPSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.65

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.410

Distribution Coefficient, logD

-1.614

Water Solubility, LogSw

-2.97

Polar Surface Area

95.950

Acid Dissociation Constant (pKa)

3.38

Base Dissociation Constant (pKb)

-0.64

Number of Chiral Centers

8.00

Percent sp3 carbon bonding

53.80

D008-0013 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 D008-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of D008-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D008-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D008-0013
  • 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 D008-0013 available by request