5531-8173 Screening compound: 3-(4-methylphenyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5531-8173 Screening compound: 3-(4-methylphenyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5531-8173 Screening compound: 3-(4-methylphenyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5531-8173
3-(4-methylphenyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-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

5531-8173

Molecular Formula

C26H24N2O (C26 H24 N2 O)

Compound Name

3-(4-methylphenyl)-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

14-(4-methylphenyl)-10-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

Cc1ccc(C(C2)CC(Nc(cccc3)c3NC3c4ccccc4)=C3C2=O)cc1

InChI

InChI=1S/C26H24N2O/c1-17-11-13-18(14-12-17)20-15-23-25(24(29)16-20)26(19-7-3-2-4-8-19)28-22-10-6-5-9-21(22)27-23/h2-14,20,26-28H,15-16H2,1H3

InChI Key

PKETZANZSOHIEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.49

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.705

Distribution Coefficient, logD

5.688

Water Solubility, LogSw

-5.55

Polar Surface Area

36.477

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

1.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

5531-8173 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5531-8173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5531-8173?
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What is the minimum amount of 5531-8173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5531-8173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5531-8173
  • 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 5531-8173 available by request