2888-0035 Screening compound: 5-phenyl-3-{[(pyridin-4-yl)methyl]amino}cyclohex-2-en-1-one

2888-0035 Screening compound: 5-phenyl-3-{[(pyridin-4-yl)methyl]amino}cyclohex-2-en-1-one
2888-0035 Screening compound: 5-phenyl-3-{[(pyridin-4-yl)methyl]amino}cyclohex-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2888-0035
5-phenyl-3-{[(pyridin-4-yl)methyl]amino}cyclohex-2-en-1-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

2888-0035

Molecular Formula

C18H18N2O (C18 H18 N2 O)

Compound Name

5-phenyl-3-{[(pyridin-4-yl)methyl]amino}cyclohex-2-en-1-one

IUPAC name

5-phenyl-3-{[(pyridin-4-yl)methyl]amino}cyclohex-2-en-1-one

SMILES

O=C(CC(C1)c2ccccc2)C=C1NCc1ccncc1

InChI

InChI=1S/C18H18N2O/c21-18-11-16(15-4-2-1-3-5-15)10-17(12-18)20-13-14-6-8-19-9-7-14/h1-9,12,16,20H,10-11,13H2/t16-/m0/s1

InChI Key

APOFXXJQEADDCI-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02029003

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.35

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.320

Distribution Coefficient, logD

2.316

Water Solubility, LogSw

-2.41

Polar Surface Area

33.744

Acid Dissociation Constant (pKa)

10.16

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

2888-0035 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2888-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2888-0035?
Check Price and Availability of 2888-0035, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2888-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2888-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2888-0035
  • 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 2888-0035 available by request