5742-0734 Screening compound: 4-[11-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

5742-0734 Screening compound: 4-[11-[4-(dimethylamino)phenyl]-3-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
5742-0734 Screening compound: 4-[11-[4-(dimethylamino)phenyl]-3-(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 5742-0734
4-[11-[4-(dimethylamino)phenyl]-3-(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

5742-0734

Molecular Formula

C31H30FN3O4 (C31 H30 FN3 O4)

Compound Name

4-[11-[4-(dimethylamino)phenyl]-3-(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-{10-[4-(dimethylamino)phenyl]-14-(4-fluorophenyl)-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-9-yl}-4-oxobutanoic acid

SMILES

CN(C)c1ccc(C2N(C(CCC(O)=O)=O)c(cccc3)c3NC(CC(C3)c(cc4)ccc4F)=C2C3=O)cc1

InChI

InChI=1S/C31H30FN3O4/c1-34(2)23-13-9-20(10-14-23)31-30-25(17-21(18-27(30)36)19-7-11-22(32)12-8-19)33-24-5-3-4-6-26(24)35(31)28(37)15-16-29(38)39/h3-14,21,31,33H,15-18H2,1-2H3,(H,38,39)

InChI Key

GGRGZKDCSWLXFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.766

Distribution Coefficient, logD

1.816

Water Solubility, LogSw

-4.27

Polar Surface Area

69.826

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.80

5742-0734 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 5742-0734 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0734?
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What is the minimum amount of 5742-0734 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0734
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0734
  • 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 5742-0734 available by request