E851-1850 Screening compound: N~3~-(5-bromo-2-methoxybenzyl)-6,7,8,9,10,11-hexahydrocycloocta[e]pyrazolo[1,5-a]pyrimidine-3-carboxamide

E851-1850 Screening compound: N~3~-(5-bromo-2-methoxybenzyl)-6,7,8,9,10,11-hexahydrocycloocta[e]pyrazolo[1,5-a]pyrimidine-3-carboxamide
E851-1850 Screening compound: N~3~-(5-bromo-2-methoxybenzyl)-6,7,8,9,10,11-hexahydrocycloocta[e]pyrazolo[1,5-a]pyrimidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E851-1850
N~3~-(5-bromo-2-methoxybenzyl)-6,7,8,9,10,11-hexahydrocycloocta[e]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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

E851-1850

Molecular Formula

C21H23BrN4O2 (C21 H23 BrN4 O2)

Compound Name

N~3~-(5-bromo-2-methoxybenzyl)-6,7,8,9,10,11-hexahydrocycloocta[e]pyrazolo[1,5-a]pyrimidine-3-carboxamide

IUPAC name

N-[(5-bromo-2-methoxyphenyl)methyl]-237-triazatricyclo[7.6.0.0^{26}]pentadeca-1(9)357-tetraene-5-carboxamide

SMILES

COc(cc1)c(CNC(c2c3ncc(CCCCCC4)c4n3nc2)=O)cc1Br

InChI

InChI=1S/C21H23BrN4O2/c1-28-19-9-8-16(22)10-15(19)12-24-21(27)17-13-25-26-18-7-5-3-2-4-6-14(18)11-23-20(17)26/h8-11,13H,2-7,12H2,1H3,(H,24,27)

InChI Key

GKDNDSCVEIOPJD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14921913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.851

Distribution Coefficient, logD

4.851

Water Solubility, LogSw

-4.39

Polar Surface Area

54.776

Acid Dissociation Constant (pKa)

10.63

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E851-1850 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E851-1850 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E851-1850?
Check Price and Availability of E851-1850, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E851-1850 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E851-1850
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E851-1850
  • 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 E851-1850 available by request