8012-9309 Screening compound: 11-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8012-9309 Screening compound: 11-(6-bromo-1,3-benzodioxol-5-yl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8012-9309 Screening compound: 11-(6-bromo-1,3-benzodioxol-5-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 8012-9309
11-(6-bromo-1,3-benzodioxol-5-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

8012-9309

Molecular Formula

C24H19BrN2O3S (C24 H19 BrN2 O3 S)

Compound Name

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

IUPAC name

10-(6-bromo-2H-13-benzodioxol-5-yl)-14-(thiophen-2-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

O=C(CC(C1)c2cccs2)C2=C1Nc(cccc1)c1NC2c(cc1OCOc1c1)c1Br

InChI

InChI=1S/C24H19BrN2O3S/c25-15-11-21-20(29-12-30-21)10-14(15)24-23-18(26-16-4-1-2-5-17(16)27-24)8-13(9-19(23)28)22-6-3-7-31-22/h1-7,10-11,13,24,26-27H,8-9,12H2

InChI Key

OTPOSBILVPHWGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03307917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.299

Distribution Coefficient, logD

5.291

Water Solubility, LogSw

-5.58

Polar Surface Area

54.610

Acid Dissociation Constant (pKa)

9.11

Base Dissociation Constant (pKb)

8.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

20.80

8012-9309 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-9309 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8012-9309 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9309
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9309
  • 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 8012-9309 available by request