4780-0086 Screening compound: 4-[11-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

4780-0086 Screening compound: 4-[11-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
4780-0086 Screening compound: 4-[11-(4-fluorophenyl)-3-(4-methoxyphenyl)-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 4780-0086
4-[11-(4-fluorophenyl)-3-(4-methoxyphenyl)-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

4780-0086

Molecular Formula

C30H27FN2O5 (C30 H27 FN2 O5)

Compound Name

4-[11-(4-fluorophenyl)-3-(4-methoxyphenyl)-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-fluorophenyl)-14-(4-methoxyphenyl)-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl]-4-oxobutanoic acid

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3N(C3c(cc4)ccc4F)C(CCC(O)=O)=O)=C3C2=O)cc1

InChI

InChI=1S/C30H27FN2O5/c1-38-22-12-8-18(9-13-22)20-16-24-29(26(34)17-20)30(19-6-10-21(31)11-7-19)33(27(35)14-15-28(36)37)25-5-3-2-4-23(25)32-24/h2-13,20,30,32H,14-17H2,1H3,(H,36,37)

InChI Key

CHISPNVFNFSAPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03294047

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.658

Distribution Coefficient, logD

1.709

Water Solubility, LogSw

-4.20

Polar Surface Area

74.565

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

23.30

4780-0086 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4780-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0086?
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What is the minimum amount of 4780-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0086
  • 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 4780-0086 available by request