2677-0029 Screening compound: 3-(4-chlorophenyl)-11-[4-(dimethylamino)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

2677-0029 Screening compound: 3-(4-chlorophenyl)-11-[4-(dimethylamino)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
2677-0029 Screening compound: 3-(4-chlorophenyl)-11-[4-(dimethylamino)phenyl]-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 2677-0029
3-(4-chlorophenyl)-11-[4-(dimethylamino)phenyl]-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

2677-0029

Molecular Formula

C27H26ClN3O (C27 H26 ClN3 O)

Compound Name

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

IUPAC name

14-(4-chlorophenyl)-10-[4-(dimethylamino)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CN(C)c1ccc(C2Nc(cccc3)c3NC(CC(C3)c(cc4)ccc4Cl)=C2C3=O)cc1

InChI

InChI=1S/C27H26ClN3O/c1-31(2)21-13-9-18(10-14-21)27-26-24(29-22-5-3-4-6-23(22)30-27)15-19(16-25(26)32)17-7-11-20(28)12-8-17/h3-14,19,27,29-30H,15-16H2,1-2H3

InChI Key

UXBLMKHKNIFXDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01655654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.98

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.962

Distribution Coefficient, logD

5.931

Water Solubility, LogSw

-6.42

Polar Surface Area

39.281

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

5.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

2677-0029 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 2677-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2677-0029?
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What is the minimum amount of 2677-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2677-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2677-0029
  • 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 2677-0029 available by request