5991-0768 Screening compound: 2-ethoxy-4-[3-(4-methylphenyl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl 1-cyclohexanecarboxylate

5991-0768 Screening compound: 2-ethoxy-4-[3-(4-methylphenyl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl 1-cyclohexanecarboxylate
5991-0768 Screening compound: 2-ethoxy-4-[3-(4-methylphenyl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl 1-cyclohexanecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0768
2-ethoxy-4-[3-(4-methylphenyl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]phenyl 1-cyclohexanecarboxylate

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

5991-0768

Molecular Formula

C35H38N2O4 (C35 H38 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc(C1Nc(cccc2)c2NC(CC(C2)c3ccc(C)cc3)=C1C2=O)cc1)c1OC(C1CCCCC1)=O

InChI

InChI=1S/C35H38N2O4/c1-3-40-32-21-25(17-18-31(32)41-35(39)24-9-5-4-6-10-24)34-33-29(36-27-11-7-8-12-28(27)37-34)19-26(20-30(33)38)23-15-13-22(2)14-16-23/h7-8,11-18,21,24,26,34,36-37H,3-6,9-10,19-20H2,1-2H3

InChI Key

GFDYQILSERCGFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489400

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.7

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.387

Distribution Coefficient, logD

7.370

Water Solubility, LogSw

-5.60

Polar Surface Area

64.343

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.10

5991-0768 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 5991-0768 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0768?
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What is the minimum amount of 5991-0768 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0768
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0768
  • 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 5991-0768 available by request