3406-0577 Screening compound: 4-[1-formyl-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]phenyl acetate

3406-0577 Screening compound: 4-[1-formyl-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]phenyl acetate
3406-0577 Screening compound: 4-[1-formyl-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]phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0577
4-[1-formyl-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]phenyl acetate

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

3406-0577

Molecular Formula

C27H19NO5 (C27 H19 NO5)

Compound Name

4-[1-formyl-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]phenyl acetate

IUPAC name

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

SMILES

CC(Oc(cc1)ccc1N(C(C(C1C2(C=O)c3c4cccc3)C4c3c2cccc3)=O)C1=O)=O

InChI

InChI=1S/C27H19NO5/c1-15(30)33-17-12-10-16(11-13-17)28-25(31)23-22-18-6-2-4-8-20(18)27(14-29,24(23)26(28)32)21-9-5-3-7-19(21)22/h2-14,22-24H,1H3

InChI Key

ARFGBDSTJQRUPC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00577919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.666

Distribution Coefficient, logD

2.666

Water Solubility, LogSw

-3.34

Polar Surface Area

63.360

Acid Dissociation Constant (pKa)

10.98

Base Dissociation Constant (pKb)

-7.22

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.50

3406-0577 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3406-0577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3406-0577?
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What is the minimum amount of 3406-0577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0577
  • 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 3406-0577 available by request