8012-9935 Screening compound: 11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8012-9935 Screening compound: 11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8012-9935 Screening compound: 11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-chlorophenyl)-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 8012-9935
11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-chlorophenyl)-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

8012-9935

Molecular Formula

C26H22BrClN2O3 (C26 H22 BrClN2 O3)

Compound Name

11-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-chlorophenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-bromo-4-hydroxy-5-methoxyphenyl)-14-(2-chlorophenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc1cc(C2Nc(cccc3)c3NC(CC(C3)c(cccc4)c4Cl)=C2C3=O)cc(Br)c1O

InChI

InChI=1S/C26H22BrClN2O3/c1-33-23-13-15(10-17(27)26(23)32)25-24-21(29-19-8-4-5-9-20(19)30-25)11-14(12-22(24)31)16-6-2-3-7-18(16)28/h2-10,13-14,25,29-30,32H,11-12H2,1H3

InChI Key

KXVLSZFRRBZWIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03312544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.789

Distribution Coefficient, logD

5.747

Water Solubility, LogSw

-5.57

Polar Surface Area

59.586

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

8012-9935 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 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 8012-9935 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9935?
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What is the minimum amount of 8012-9935 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9935
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9935
  • 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 8012-9935 available by request