4185-0030 Screening compound: 2-[(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1~13,19~.0~2,7~.0~8,20~.0~16,19~]henicosa-2,4,6-trien-11-yl)oxy]acetic acid

4185-0030 Screening compound: 2-[(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1~13,19~.0~2,7~.0~8,20~.0~16,19~]henicosa-2,4,6-trien-11-yl)oxy]acetic acid
4185-0030 Screening compound: 2-[(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1~13,19~.0~2,7~.0~8,20~.0~16,19~]henicosa-2,4,6-trien-11-yl)oxy]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4185-0030
2-[(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1~13,19~.0~2,7~.0~8,20~.0~16,19~]henicosa-2,4,6-trien-11-yl)oxy]acetic 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

4185-0030

Molecular Formula

C23H24N2O8 (C23 H24 N2 O8)

Compound Name

2-[(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[10.7.1.1~13,19~.0~2,7~.0~8,20~.0~16,19~]henicosa-2,4,6-trien-11-yl)oxy]acetic acid

IUPAC name

2-({45-dimethoxy-91415-trioxo-816-diazahexacyclo[10.7.1.1^{1319}.0^{27}.0^{820}.0^{1619}]henicosa-246-trien-11-yl}oxy)acetic acid

SMILES

COc(c(OC)c1)cc(C(C2C(C(C3)C4=O)C(C5)OCC(O)=O)C3(CC3)N3C4=O)c1N2C5=O

InChI

InChI=1S/C23H24N2O8/c1-31-13-5-10-12(6-14(13)32-2)25-16(26)7-15(33-9-17(27)28)18-11-8-23(19(10)20(18)25)3-4-24(23)22(30)21(11)29/h5-6,11,15,18-20H,3-4,7-9H2,1-2H3,(H,27,28)

InChI Key

RXLPSBUAFKMRNI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02737453

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.45

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.189

Distribution Coefficient, logD

-3.950

Water Solubility, LogSw

-1.36

Polar Surface Area

95.977

Acid Dissociation Constant (pKa)

3.64

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

56.50

4185-0030 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4185-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4185-0030?
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What is the minimum amount of 4185-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4185-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4185-0030
  • 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 4185-0030 available by request