E003-1090 Screening compound: N-(2-cyclohex-1-en-1-ylethyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cycloheptane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

E003-1090 Screening compound: N-(2-cyclohex-1-en-1-ylethyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cycloheptane-1,7'-furo[3,2-f]chromene]-2'-carboxamide
E003-1090 Screening compound: N-(2-cyclohex-1-en-1-ylethyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cycloheptane-1,7'-furo[3,2-f]chromene]-2'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E003-1090
N-(2-cyclohex-1-en-1-ylethyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cycloheptane-1,7'-furo[3,2-f]chromene]-2'-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

E003-1090

Molecular Formula

C27H33NO4 (C27 H33 NO4)

Compound Name

N-(2-cyclohex-1-en-1-ylethyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cycloheptane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-3'-methyl-13'-oxo-5'10'-dioxaspiro[cycloheptane-111'-tricyclo[7.4.0.0^{26}]tridecane]-1'3'6'8'-tetraene-4'-carboxamide

SMILES

Cc1c(C(NCCC2=CCCCC2)=O)oc(cc2)c1c(C(C1)=O)c2OC11CCCCCC1

InChI

InChI=1S/C27H33NO4/c1-18-23-21(31-25(18)26(30)28-16-13-19-9-5-4-6-10-19)11-12-22-24(23)20(29)17-27(32-22)14-7-2-3-8-15-27/h9,11-12H,2-8,10,13-17H2,1H3,(H,28,30)

InChI Key

AVGLGQDPQQDWLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836243

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.451

Distribution Coefficient, logD

5.451

Water Solubility, LogSw

-5.53

Polar Surface Area

52.526

Acid Dissociation Constant (pKa)

13.32

Base Dissociation Constant (pKb)

2.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

E003-1090 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with E003-1090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E003-1090?
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What is the minimum amount of E003-1090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E003-1090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E003-1090
  • 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 E003-1090 available by request