8012-4683 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

8012-4683 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
8012-4683 Screening compound: 4-[3-[4-(tert-butyl)phenyl]-11-(4-fluorophenyl)-1-oxo-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 8012-4683
4-[3-[4-(tert-butyl)phenyl]-11-(4-fluorophenyl)-1-oxo-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

8012-4683

Molecular Formula

C33H33FN2O4 (C33 H33 FN2 O4)

Compound Name

4-[3-[4-(tert-butyl)phenyl]-11-(4-fluorophenyl)-1-oxo-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)-10-(4-fluorophenyl)-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl]-4-oxobutanoic acid

SMILES

CC(C)(C)c1ccc(C(C2)CC(Nc(cccc3)c3N(C3c(cc4)ccc4F)C(CCC(O)=O)=O)=C3C2=O)cc1

InChI

InChI=1S/C33H33FN2O4/c1-33(2,3)23-12-8-20(9-13-23)22-18-26-31(28(37)19-22)32(21-10-14-24(34)15-11-21)36(29(38)16-17-30(39)40)27-7-5-4-6-25(27)35-26/h4-15,22,32,35H,16-19H2,1-3H3,(H,39,40)

InChI Key

SWQHCHPDOJCYLR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.63

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.470

Distribution Coefficient, logD

3.521

Water Solubility, LogSw

-5.65

Polar Surface Area

67.021

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.30

8012-4683 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8012-4683 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4683?
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What is the minimum amount of 8012-4683 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4683
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4683
  • 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 8012-4683 available by request