E003-0076 Screening compound: N-(sec-butyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

E003-0076 Screening compound: N-(sec-butyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide
E003-0076 Screening compound: N-(sec-butyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E003-0076
N-(sec-butyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cyclohexane-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

E003-0076

Molecular Formula

C22H27NO4 (C22 H27 NO4)

Compound Name

N-(sec-butyl)-1'-methyl-9'-oxo-8',9'-dihydrospiro[cyclohexane-1,7'-furo[3,2-f]chromene]-2'-carboxamide

IUPAC name

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

SMILES

CCC(C)NC(c1c(C)c(c2c(cc3)OC4(CCCCC4)CC2=O)c3o1)=O

InChI

InChI=1S/C22H27NO4/c1-4-13(2)23-21(25)20-14(3)18-16(26-20)8-9-17-19(18)15(24)12-22(27-17)10-6-5-7-11-22/h8-9,13H,4-7,10-12H2,1-3H3,(H,23,25)/t13-/m0/s1

InChI Key

LMWIUEBXJCGCPQ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14836026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.958

Distribution Coefficient, logD

3.958

Water Solubility, LogSw

-4.55

Polar Surface Area

51.874

Acid Dissociation Constant (pKa)

14.01

Base Dissociation Constant (pKb)

1.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.50

E003-0076 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E003-0076 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E003-0076?
Check Price and Availability of E003-0076, 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 E003-0076 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E003-0076
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E003-0076
  • 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 E003-0076 available by request