3176-5121 Screening compound: 11-(3-hydroxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3176-5121 Screening compound: 11-(3-hydroxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3176-5121 Screening compound: 11-(3-hydroxyphenyl)-3-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 3176-5121
11-(3-hydroxyphenyl)-3-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

3176-5121

Molecular Formula

C25H22N2O2 (C25 H22 N2 O2)

Compound Name

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

IUPAC name

10-(3-hydroxyphenyl)-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

Oc1cccc(C2Nc(cccc3)c3NC(CC(C3)c4ccccc4)=C2C3=O)c1

InChI

InChI=1S/C25H22N2O2/c28-19-10-6-9-17(13-19)25-24-22(26-20-11-4-5-12-21(20)27-25)14-18(15-23(24)29)16-7-2-1-3-8-16/h1-13,18,25-28H,14-15H2

InChI Key

MNNYYWDJMGQQHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01874236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.943

Distribution Coefficient, logD

4.926

Water Solubility, LogSw

-4.42

Polar Surface Area

54.094

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

3176-5121 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3176-5121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3176-5121?
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What is the minimum amount of 3176-5121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3176-5121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3176-5121
  • 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 3176-5121 available by request