3849-0047 Screening compound: methyl 4-{[tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9(14),10,12-hexaen-15-ylcarbonyl]amino}benzoate

3849-0047 Screening compound: methyl 4-{[tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9(14),10,12-hexaen-15-ylcarbonyl]amino}benzoate
3849-0047 Screening compound: methyl 4-{[tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9(14),10,12-hexaen-15-ylcarbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3849-0047
methyl 4-{[tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9(14),10,12-hexaen-15-ylcarbonyl]amino}benzoate

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

3849-0047

Molecular Formula

C25H21NO3 (C25 H21 NO3)

Compound Name

methyl 4-{[tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9(14),10,12-hexaen-15-ylcarbonyl]amino}benzoate

IUPAC name

methyl 4-{tetracyclo[6.6.2.0^{27}.0^{914}]hexadeca-2469(14)1012-hexaene-15-amido}benzoate

SMILES

COC(c(cc1)ccc1NC(C(CC1c2c3cccc2)C3c2c1cccc2)=O)=O

InChI

InChI=1S/C25H21NO3/c1-29-25(28)15-10-12-16(13-11-15)26-24(27)22-14-21-17-6-2-4-8-19(17)23(22)20-9-5-3-7-18(20)21/h2-13,21-23H,14H2,1H3,(H,26,27)/t21?,22-,23?/m0/s1

InChI Key

IESQZBKVTZQSOF-KOENEWCDSA-N

MDL Number (MFCD)

MFCD01049279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.966

Distribution Coefficient, logD

4.699

Water Solubility, LogSw

-4.58

Polar Surface Area

44.073

Acid Dissociation Constant (pKa)

7.47

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 3849-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3849-0047?
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What is the minimum amount of 3849-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3849-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3849-0047
  • 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 3849-0047 available by request