4780-0061 Screening compound: 4-{3-[4-(tert-butyl)phenyl]-11-[4-(methoxycarbonyl)phenyl]-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid

4780-0061 Screening compound: 4-{3-[4-(tert-butyl)phenyl]-11-[4-(methoxycarbonyl)phenyl]-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl}-4-oxobutanoic acid
4780-0061 Screening compound: 4-{3-[4-(tert-butyl)phenyl]-11-[4-(methoxycarbonyl)phenyl]-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 4780-0061
4-{3-[4-(tert-butyl)phenyl]-11-[4-(methoxycarbonyl)phenyl]-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

4780-0061

Molecular Formula

C35H36N2O6 (C35 H36 N2 O6)

Compound Name

4-{3-[4-(tert-butyl)phenyl]-11-[4-(methoxycarbonyl)phenyl]-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-(methoxycarbonyl)phenyl]-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)ccc4C(OC)=O)C(CCC(O)=O)=O)=C3C2=O)cc1

InChI

InChI=1S/C35H36N2O6/c1-35(2,3)25-15-13-21(14-16-25)24-19-27-32(29(38)20-24)33(22-9-11-23(12-10-22)34(42)43-4)37(30(39)17-18-31(40)41)28-8-6-5-7-26(28)36-27/h5-16,24,33,36H,17-20H2,1-4H3,(H,40,41)

InChI Key

KLSJULGXXAIOPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03304613

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

580.68

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.532

Distribution Coefficient, logD

3.583

Water Solubility, LogSw

-5.67

Polar Surface Area

88.195

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.40

4780-0061 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 4780-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0061?
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What is the minimum amount of 4780-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0061
  • 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 4780-0061 available by request