3406-0981 Screening compound: 4-[1-(hydroxymethyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoic acid

3406-0981 Screening compound: 4-[1-(hydroxymethyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoic acid
3406-0981 Screening compound: 4-[1-(hydroxymethyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0981
4-[1-(hydroxymethyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoic 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

3406-0981

Molecular Formula

C26H19NO5 (C26 H19 NO5)

Compound Name

4-[1-(hydroxymethyl)-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2(7),3,5,9(14),10,12-hexaen-17-yl]benzoic acid

IUPAC name

4-[1-(hydroxymethyl)-1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2(7)359(14)1012-hexaen-17-yl]benzoic acid

SMILES

OCC(C(C(C12)C(N3c(cc4)ccc4C(O)=O)=O)C3=O)(c3c2cccc3)c2c1cccc2

InChI

InChI=1S/C26H19NO5/c28-13-26-18-7-3-1-5-16(18)20(17-6-2-4-8-19(17)26)21-22(26)24(30)27(23(21)29)15-11-9-14(10-12-15)25(31)32/h1-12,20-22,28H,13H2,(H,31,32)

InChI Key

JNFXIHPHMSORHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01070722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.773

Distribution Coefficient, logD

0.378

Water Solubility, LogSw

-3.14

Polar Surface Area

73.973

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-8.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with 3406-0981 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3406-0981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0981
  • 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 3406-0981 available by request