8013-2801 Screening compound: methyl 11-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

8013-2801 Screening compound: methyl 11-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate
8013-2801 Screening compound: methyl 11-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-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 8013-2801
methyl 11-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-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

8013-2801

Molecular Formula

C26H25ClN4O3 (C26 H25 ClN4 O3)

Compound Name

methyl 11-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-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-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-14-methyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraene-13-carboxylate

SMILES

CC(CC1=C2C(c(c(C)nn3-c4ccccc4)c3Cl)Nc(cccc3)c3N1)C(C(OC)=O)C2=O

InChI

InChI=1S/C26H25ClN4O3/c1-14-13-19-22(24(32)20(14)26(33)34-3)23(29-18-12-8-7-11-17(18)28-19)21-15(2)30-31(25(21)27)16-9-5-4-6-10-16/h4-12,14,20,23,28-29H,13H2,1-3H3

InChI Key

MIOHDORLIAOWSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03632545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.96

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.079

Distribution Coefficient, logD

4.077

Water Solubility, LogSw

-4.38

Polar Surface Area

72.620

Acid Dissociation Constant (pKa)

9.71

Base Dissociation Constant (pKb)

9.69

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

26.90

8013-2801 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-2801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2801?
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What is the minimum amount of 8013-2801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2801
  • 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 8013-2801 available by request