3490-5481 Screening compound: 11-(6,8-dichloro-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3490-5481 Screening compound: 11-(6,8-dichloro-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3490-5481 Screening compound: 11-(6,8-dichloro-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-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 3490-5481
11-(6,8-dichloro-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-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

3490-5481

Molecular Formula

C29H22Cl2N2O4 (C29 H22 Cl2 N2 O4)

Compound Name

11-(6,8-dichloro-4-oxo-4H-chromen-3-yl)-3-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(68-dichloro-4-oxo-4H-chromen-3-yl)-14-(4-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc1ccc(C(C2)CC(Nc(cccc3)c3NC3C(C(c4cc(Cl)c5)=O)=COc4c5Cl)=C3C2=O)cc1

InChI

InChI=1S/C29H22Cl2N2O4/c1-36-18-8-6-15(7-9-18)16-10-24-26(25(34)11-16)27(33-23-5-3-2-4-22(23)32-24)20-14-37-29-19(28(20)35)12-17(30)13-21(29)31/h2-9,12-14,16,27,32-33H,10-11H2,1H3

InChI Key

NYBVZQLZJCWAEK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02068200

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.377

Distribution Coefficient, logD

6.269

Water Solubility, LogSw

-6.24

Polar Surface Area

64.598

Acid Dissociation Constant (pKa)

7.95

Base Dissociation Constant (pKb)

0.41

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

17.20

3490-5481 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 3490-5481 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5481?
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What is the minimum amount of 3490-5481 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5481
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5481
  • 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 3490-5481 available by request