J076-0113 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide

J076-0113 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide
J076-0113 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J076-0113
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}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

J076-0113

Molecular Formula

C27H27N3O4 (C27 H27 N3 O4)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl}benzamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-4-{3-[(2-methylphenyl)methyl]-2-oxo-13-diazinan-1-yl}benzamide

SMILES

Cc1c(CN(CCCN2c(cc3)ccc3C(Nc(cc3)cc4c3OCCO4)=O)C2=O)cccc1

InChI

InChI=1S/C27H27N3O4/c1-19-5-2-3-6-21(19)18-29-13-4-14-30(27(29)32)23-10-7-20(8-11-23)26(31)28-22-9-12-24-25(17-22)34-16-15-33-24/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,28,31)

InChI Key

DQRLPNYHDWVECX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27223566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.125

Distribution Coefficient, logD

4.123

Water Solubility, LogSw

-4.18

Polar Surface Area

58.711

Acid Dissociation Constant (pKa)

9.71

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

J076-0113 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 J076-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J076-0113?
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What is the minimum amount of J076-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J076-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J076-0113
  • 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 J076-0113 available by request