5236-0217 Screening compound: 4-{3-(3,4-dimethoxyphenyl)-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

5236-0217 Screening compound: 4-{3-(3,4-dimethoxyphenyl)-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
5236-0217 Screening compound: 4-{3-(3,4-dimethoxyphenyl)-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 5236-0217
4-{3-(3,4-dimethoxyphenyl)-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

5236-0217

Molecular Formula

C33H32N2O8 (C33 H32 N2 O8)

Compound Name

4-{3-(3,4-dimethoxyphenyl)-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-(34-dimethoxyphenyl)-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

COC(c1ccc(C2N(C(CCC(O)=O)=O)c(cccc3)c3NC(CC(C3)c(cc4)cc(OC)c4OC)=C2C3=O)cc1)=O

InChI

InChI=1S/C33H32N2O8/c1-41-27-13-12-21(18-28(27)42-2)22-16-24-31(26(36)17-22)32(19-8-10-20(11-9-19)33(40)43-3)35(29(37)14-15-30(38)39)25-7-5-4-6-23(25)34-24/h4-13,18,22,32,34H,14-17H2,1-3H3,(H,38,39)

InChI Key

JIMPHZVSIVMXET-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

584.63

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.234

Distribution Coefficient, logD

1.285

Water Solubility, LogSw

-4.27

Polar Surface Area

103.456

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.30

5236-0217 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5236-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0217?
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What is the minimum amount of 5236-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0217
  • 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 5236-0217 available by request