8013-2753 Screening compound: methyl 11-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

8013-2753 Screening compound: methyl 11-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate
8013-2753 Screening compound: methyl 11-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2753
methyl 11-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

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

8013-2753

Molecular Formula

C23H21ClN2O5 (C23 H21 ClN2 O5)

Compound Name

methyl 11-(6-chloro-1,3-benzodioxol-5-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

IUPAC name

methyl 10-(6-chloro-2H-13-benzodioxol-5-yl)-14-methyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraene-13-carboxylate

SMILES

CC(CC1=C2C(c(cc3OCOc3c3)c3Cl)Nc(cccc3)c3N1)C(C(OC)=O)C2=O

InChI

InChI=1S/C23H21ClN2O5/c1-11-7-16-20(22(27)19(11)23(28)29-2)21(26-15-6-4-3-5-14(15)25-16)12-8-17-18(9-13(12)24)31-10-30-17/h3-6,8-9,11,19,21,25-26H,7,10H2,1-2H3

InChI Key

UFPSIIOJOXIKRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03632571

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.88

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.085

Distribution Coefficient, logD

4.082

Water Solubility, LogSw

-4.27

Polar Surface Area

74.936

Acid Dissociation Constant (pKa)

9.63

Base Dissociation Constant (pKb)

8.79

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

30.43

8013-2753 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8013-2753 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2753?
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What is the minimum amount of 8013-2753 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2753
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2753
  • 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 8013-2753 available by request