5742-0719 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(4-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

5742-0719 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(4-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
5742-0719 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(4-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0719
4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(4-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

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

5742-0719

Molecular Formula

C32H33N3O4 (C32 H33 N3 O4)

Compound Name

4-[3-[4-(tert-butyl)phenyl]-1-oxo-11-(4-pyridyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

IUPAC name

4-[14-(4-tert-butylphenyl)-12-oxo-10-(pyridin-4-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-9-yl]-4-oxobutanoic acid

SMILES

CC(C)(C)c1ccc(C(C2)CC(Nc(cccc3)c3N(C3c4ccncc4)C(CCC(O)=O)=O)=C3C2=O)cc1

InChI

InChI=1S/C32H33N3O4/c1-32(2,3)23-10-8-20(9-11-23)22-18-25-30(27(36)19-22)31(21-14-16-33-17-15-21)35(28(37)12-13-29(38)39)26-7-5-4-6-24(26)34-25/h4-11,14-17,22,31,34H,12-13,18-19H2,1-3H3,(H,38,39)

InChI Key

ONZSTRMVESGJJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488978

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.284

Distribution Coefficient, logD

2.334

Water Solubility, LogSw

-4.84

Polar Surface Area

76.449

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.30

5742-0719 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Integrin Receptors Targeted library (1715 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with 5742-0719 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0719?
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What is the minimum amount of 5742-0719 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0719
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0719
  • 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 5742-0719 available by request