5531-8172 Screening compound: 11-(6-chloro-4-oxo-4H-chromen-3-yl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5531-8172 Screening compound: 11-(6-chloro-4-oxo-4H-chromen-3-yl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5531-8172 Screening compound: 11-(6-chloro-4-oxo-4H-chromen-3-yl)-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 5531-8172
11-(6-chloro-4-oxo-4H-chromen-3-yl)-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

5531-8172

Molecular Formula

C29H23ClN2O3 (C29 H23 ClN2 O3)

Compound Name

11-(6-chloro-4-oxo-4H-chromen-3-yl)-3-(4-methylphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(6-chloro-4-oxo-4H-chromen-3-yl)-14-(4-methylphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

Cc1ccc(C(C2)CC(Nc(cccc3)c3NC3C4=COc(ccc(Cl)c5)c5C4=O)=C3C2=O)cc1

InChI

InChI=1S/C29H23ClN2O3/c1-16-6-8-17(9-7-16)18-12-24-27(25(33)13-18)28(32-23-5-3-2-4-22(23)31-24)21-15-35-26-11-10-19(30)14-20(26)29(21)34/h2-11,14-15,18,28,31-32H,12-13H2,1H3

InChI Key

IAEHHTVHBGGCQC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.97

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.145

Distribution Coefficient, logD

6.036

Water Solubility, LogSw

-6.18

Polar Surface Area

57.370

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

0.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.20

5531-8172 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 5531-8172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5531-8172?
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What is the minimum amount of 5531-8172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5531-8172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5531-8172
  • 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 5531-8172 available by request