8013-0892 Screening compound: 3-[4-(tert-butyl)phenyl]-10-isobutyryl-11-(4-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8013-0892 Screening compound: 3-[4-(tert-butyl)phenyl]-10-isobutyryl-11-(4-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8013-0892 Screening compound: 3-[4-(tert-butyl)phenyl]-10-isobutyryl-11-(4-pyridyl)-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 8013-0892
3-[4-(tert-butyl)phenyl]-10-isobutyryl-11-(4-pyridyl)-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

8013-0892

Molecular Formula

C32H35N3O2 (C32 H35 N3 O2)

Compound Name

3-[4-(tert-butyl)phenyl]-10-isobutyryl-11-(4-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

14-(4-tert-butylphenyl)-9-(2-methylpropanoyl)-10-(pyridin-4-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)C(N(C1c2ccncc2)c(cccc2)c2NC(CC(C2)c3ccc(C(C)(C)C)cc3)=C1C2=O)=O

InChI

InChI=1S/C32H35N3O2/c1-20(2)31(37)35-27-9-7-6-8-25(27)34-26-18-23(21-10-12-24(13-11-21)32(3,4)5)19-28(36)29(26)30(35)22-14-16-33-17-15-22/h6-17,20,23,30,34H,18-19H2,1-5H3

InChI Key

FUQXYRNPIYZOII-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.801

Distribution Coefficient, logD

6.481

Water Solubility, LogSw

-5.53

Polar Surface Area

48.593

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.40

8013-0892 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 8013-0892 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-0892 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0892
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0892
  • 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 8013-0892 available by request