8012-7758 Screening compound: 4-[3-(2-furyl)-1-oxo-11-(2-thienyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

8012-7758 Screening compound: 4-[3-(2-furyl)-1-oxo-11-(2-thienyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
8012-7758 Screening compound: 4-[3-(2-furyl)-1-oxo-11-(2-thienyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7758
4-[3-(2-furyl)-1-oxo-11-(2-thienyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

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

8012-7758

Molecular Formula

C25H22N2O5S (C25 H22 N2 O5 S)

Compound Name

4-[3-(2-furyl)-1-oxo-11-(2-thienyl)-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

IUPAC name

4-[14-(furan-2-yl)-12-oxo-10-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl]-4-oxobutanoic acid

SMILES

OC(CCC(N(C1c2cccs2)c(cccc2)c2NC(CC(C2)c3ccco3)=C1C2=O)=O)=O

InChI

InChI=1S/C25H22N2O5S/c28-19-14-15(20-7-3-11-32-20)13-17-24(19)25(21-8-4-12-33-21)27(22(29)9-10-23(30)31)18-6-2-1-5-16(18)26-17/h1-8,11-12,15,25-26H,9-10,13-14H2,(H,30,31)

InChI Key

JLYAGVJOKHVVCE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03133749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.389

Distribution Coefficient, logD

0.440

Water Solubility, LogSw

-3.68

Polar Surface Area

76.618

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.00

8012-7758 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 8012-7758 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7758?
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What is the minimum amount of 8012-7758 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7758
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7758
  • 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 8012-7758 available by request