J077-1286 Screening compound: 3-{3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}-N-(2,5-dimethoxyphenyl)benzamide

J077-1286 Screening compound: 3-{3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}-N-(2,5-dimethoxyphenyl)benzamide
J077-1286 Screening compound: 3-{3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}-N-(2,5-dimethoxyphenyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J077-1286
3-{3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}-N-(2,5-dimethoxyphenyl)benzamide

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

J077-1286

Molecular Formula

C26H26ClN3O4 (C26 H26 ClN3 O4)

Compound Name

3-{3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl}-N-(2,5-dimethoxyphenyl)benzamide

IUPAC name

3-{3-[(4-chlorophenyl)methyl]-2-oxo-13-diazinan-1-yl}-N-(25-dimethoxyphenyl)benzamide

SMILES

COc(cc1)cc(NC(c2cccc(N(CCCN3Cc(cc4)ccc4Cl)C3=O)c2)=O)c1OC

InChI

InChI=1S/C26H26ClN3O4/c1-33-22-11-12-24(34-2)23(16-22)28-25(31)19-5-3-6-21(15-19)30-14-4-13-29(26(30)32)17-18-7-9-20(27)10-8-18/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,28,31)

InChI Key

HBAPSPVAPOQVRR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14856815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.96

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.813

Distribution Coefficient, logD

4.810

Water Solubility, LogSw

-4.94

Polar Surface Area

57.365

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

-0.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

J077-1286 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 J077-1286 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J077-1286?
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What is the minimum amount of J077-1286 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J077-1286
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J077-1286
  • 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 J077-1286 available by request