5991-0395 Screening compound: 11-(6-methyl-4-oxo-4H-chromen-3-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5991-0395 Screening compound: 11-(6-methyl-4-oxo-4H-chromen-3-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5991-0395 Screening compound: 11-(6-methyl-4-oxo-4H-chromen-3-yl)-3-(2-thienyl)-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 5991-0395
11-(6-methyl-4-oxo-4H-chromen-3-yl)-3-(2-thienyl)-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

5991-0395

Molecular Formula

C27H22N2O3S (C27 H22 N2 O3 S)

Compound Name

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

IUPAC name

10-(6-methyl-4-oxo-4H-chromen-3-yl)-14-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

Cc(cc1)cc2c1OC=C(C1Nc(cccc3)c3NC(CC(C3)c4cccs4)=C1C3=O)C2=O

InChI

InChI=1S/C27H22N2O3S/c1-15-8-9-23-17(11-15)27(31)18(14-32-23)26-25-21(28-19-5-2-3-6-20(19)29-26)12-16(13-22(25)30)24-7-4-10-33-24/h2-11,14,16,26,28-29H,12-13H2,1H3

InChI Key

MUMHMWOUMKDPOJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04001858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.55

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

4.988

Distribution Coefficient, logD

4.906

Water Solubility, LogSw

-4.63

Polar Surface Area

58.388

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

1.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

18.50

5991-0395 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5991-0395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0395?
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What is the minimum amount of 5991-0395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0395
  • 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 5991-0395 available by request