C247-0099 Screening compound: 12-[(Z,2E)-1-hydroxy-3-(2,3,4-trimethoxyphenyl)-2-propenylidene]-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

C247-0099 Screening compound: 12-[(Z,2E)-1-hydroxy-3-(2,3,4-trimethoxyphenyl)-2-propenylidene]-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one
C247-0099 Screening compound: 12-[(Z,2E)-1-hydroxy-3-(2,3,4-trimethoxyphenyl)-2-propenylidene]-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C247-0099
12-[(Z,2E)-1-hydroxy-3-(2,3,4-trimethoxyphenyl)-2-propenylidene]-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

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

C247-0099

Molecular Formula

C25H27NO7 (C25 H27 NO7)

Compound Name

12-[(Z,2E)-1-hydroxy-3-(2,3,4-trimethoxyphenyl)-2-propenylidene]-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-11-one

IUPAC name

(12Z)-12-[(2E)-1-hydroxy-3-(234-trimethoxyphenyl)prop-2-en-1-ylidene]-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.0^{27}]trideca-246-trien-11-one

SMILES

CC(CC1/C2=C(\C=C\c(ccc(OC)c3OC)c3OC)/O)(NC2=O)Oc2c1cccc2OC

InChI

InChI=1S/C25H27NO7/c1-25-13-16(15-7-6-8-18(29-2)22(15)33-25)20(24(28)26-25)17(27)11-9-14-10-12-19(30-3)23(32-5)21(14)31-4/h6-12,16,27H,13H2,1-5H3,(H,26,28)

InChI Key

MFBIUNXPHYINNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14735203

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.395

Distribution Coefficient, logD

3.395

Water Solubility, LogSw

-3.61

Polar Surface Area

79.651

Acid Dissociation Constant (pKa)

11.07

Base Dissociation Constant (pKb)

1.72

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

32.00

C247-0099 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C247-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C247-0099?
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What is the minimum amount of C247-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C247-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C247-0099
  • 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 C247-0099 available by request