4780-0044 Screening compound: 11-(3-methoxyphenyl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

4780-0044 Screening compound: 11-(3-methoxyphenyl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
4780-0044 Screening compound: 11-(3-methoxyphenyl)-3-(4-methylphenyl)-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 4780-0044
11-(3-methoxyphenyl)-3-(4-methylphenyl)-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

4780-0044

Molecular Formula

C27H26N2O2 (C27 H26 N2 O2)

Compound Name

11-(3-methoxyphenyl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-methoxyphenyl)-14-(4-methylphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

Cc1ccc(C(C2)CC(Nc(cccc3)c3NC3c4cc(OC)ccc4)=C3C2=O)cc1

InChI

InChI=1S/C27H26N2O2/c1-17-10-12-18(13-11-17)20-15-24-26(25(30)16-20)27(19-6-5-7-21(14-19)31-2)29-23-9-4-3-8-22(23)28-24/h3-14,20,27-29H,15-16H2,1-2H3

InChI Key

UDXFRLMNOGELRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03302191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.52

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.819

Distribution Coefficient, logD

5.803

Water Solubility, LogSw

-5.52

Polar Surface Area

44.020

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

8.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

4780-0044 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 4780-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4780-0044?
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What is the minimum amount of 4780-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4780-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4780-0044
  • 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 4780-0044 available by request