3046-8139 Screening compound: 3,3-dimethyl-11-[(E)-2-phenyl-1-ethenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8139 Screening compound: 3,3-dimethyl-11-[(E)-2-phenyl-1-ethenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8139 Screening compound: 3,3-dimethyl-11-[(E)-2-phenyl-1-ethenyl]-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 3046-8139
3,3-dimethyl-11-[(E)-2-phenyl-1-ethenyl]-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

3046-8139

Molecular Formula

C23H24N2O (C23 H24 N2 O)

Compound Name

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

IUPAC name

1414-dimethyl-10-[(1E)-2-phenylethenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2/C=C/c3ccccc3)=C2C1=O

InChI

InChI=1S/C23H24N2O/c1-23(2)14-20-22(21(26)15-23)19(13-12-16-8-4-3-5-9-16)24-17-10-6-7-11-18(17)25-20/h3-13,19,24-25H,14-15H2,1-2H3/t19-/m0/s1

InChI Key

ULEUBMBYHWIWGB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD00731290

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.46

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

5.053

Distribution Coefficient, logD

4.998

Water Solubility, LogSw

-4.67

Polar Surface Area

36.854

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

1.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

3046-8139 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 3046-8139 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3046-8139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8139
  • 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 3046-8139 available by request