8014-6692 Screening compound: 3-[4-(tert-butyl)phenyl]-11-[3,5-di(tert-butyl)-4-hydroxyphenyl]-10-(2-thienylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8014-6692 Screening compound: 3-[4-(tert-butyl)phenyl]-11-[3,5-di(tert-butyl)-4-hydroxyphenyl]-10-(2-thienylcarbonyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8014-6692 Screening compound: 3-[4-(tert-butyl)phenyl]-11-[3,5-di(tert-butyl)-4-hydroxyphenyl]-10-(2-thienylcarbonyl)-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 8014-6692
3-[4-(tert-butyl)phenyl]-11-[3,5-di(tert-butyl)-4-hydroxyphenyl]-10-(2-thienylcarbonyl)-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

8014-6692

Molecular Formula

C42H48N2O3S (C42 H48 N2 O3 S)

Compound Name

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

IUPAC name

14-(4-tert-butylphenyl)-10-(35-di-tert-butyl-4-hydroxyphenyl)-9-(thiophene-2-carbonyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C)c1ccc(C(C2)CC(Nc(cccc3)c3N(C3c(cc4C(C)(C)C)cc(C(C)(C)C)c4O)C(c4cccs4)=O)=C3C2=O)cc1

InChI

InChI=1S/C42H48N2O3S/c1-40(2,3)28-18-16-25(17-19-28)26-23-32-36(34(45)24-26)37(27-21-29(41(4,5)6)38(46)30(22-27)42(7,8)9)44(39(47)35-15-12-20-48-35)33-14-11-10-13-31(33)43-32/h10-22,26,37,43,46H,23-24H2,1-9H3

InChI Key

PBWAOCFLQXGNPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03613100

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

660.92

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

11.008

Distribution Coefficient, logD

10.964

Water Solubility, LogSw

-5.48

Polar Surface Area

55.391

Acid Dissociation Constant (pKa)

8.37

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

8014-6692 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8014-6692 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-6692
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-6692
  • 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 8014-6692 available by request