3490-5497 Screening compound: methyl 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate

3490-5497 Screening compound: methyl 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate
3490-5497 Screening compound: methyl 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5497
methyl 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate

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

3490-5497

Molecular Formula

C27H24N2O3 (C27 H24 N2 O3)

Compound Name

methyl 4-(1-oxo-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)benzoate

IUPAC name

methyl 4-{12-oxo-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-10-yl}benzoate

SMILES

COC(c1ccc(C2Nc(cccc3)c3NC(CC(C3)c4ccccc4)=C2C3=O)cc1)=O

InChI

InChI=1S/C27H24N2O3/c1-32-27(31)19-13-11-18(12-14-19)26-25-23(28-21-9-5-6-10-22(21)29-26)15-20(16-24(25)30)17-7-3-2-4-8-17/h2-14,20,26,28-29H,15-16H2,1H3

InChI Key

XLGWEVGPVOWTDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02068215

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.372

Distribution Coefficient, logD

5.356

Water Solubility, LogSw

-5.58

Polar Surface Area

57.650

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.50

3490-5497 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 3490-5497 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5497?
Check Price and Availability of 3490-5497, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 3490-5497 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5497
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5497
  • 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 3490-5497 available by request