3046-8785 Screening compound: 11-[4-(benzyloxy)phenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3046-8785 Screening compound: 11-[4-(benzyloxy)phenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3046-8785 Screening compound: 11-[4-(benzyloxy)phenyl]-3,3-dimethyl-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 3046-8785
11-[4-(benzyloxy)phenyl]-3,3-dimethyl-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

3046-8785

Molecular Formula

C28H28N2O2 (C28 H28 N2 O2)

Compound Name

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

IUPAC name

10-[4-(benzyloxy)phenyl]-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2c(cc3)ccc3OCc3ccccc3)=C2C1=O

InChI

InChI=1S/C28H28N2O2/c1-28(2)16-24-26(25(31)17-28)27(30-23-11-7-6-10-22(23)29-24)20-12-14-21(15-13-20)32-18-19-8-4-3-5-9-19/h3-15,27,29-30H,16-18H2,1-2H3/t27-/m0/s1

InChI Key

GYAWSJKCZXXLAH-MHZLTWQESA-N

MDL Number (MFCD)

MFCD01647918

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.54

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.494

Distribution Coefficient, logD

5.484

Water Solubility, LogSw

-5.56

Polar Surface Area

43.976

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

0.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

3046-8785 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3046-8785 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3046-8785?
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What is the minimum amount of 3046-8785 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3046-8785
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3046-8785
  • 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 3046-8785 available by request