E776-0099 Screening compound: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide

E776-0099 Screening compound: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide
E776-0099 Screening compound: N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E776-0099
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide

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

E776-0099

Molecular Formula

C26H31N3O2S (C26 H31 N3 O2 S)

Compound Name

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide

IUPAC name

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-13-oxazol-2-yl)benzamide

SMILES

CCN1C(CNC(c(cc2)ccc2-c2nc(CSc3ccc(C)cc3)c(C)o2)=O)CCC1

InChI

InChI=1S/C26H31N3O2S/c1-4-29-15-5-6-22(29)16-27-25(30)20-9-11-21(12-10-20)26-28-24(19(3)31-26)17-32-23-13-7-18(2)8-14-23/h7-14,22H,4-6,15-17H2,1-3H3,(H,27,30)/t22-/m1/s1

InChI Key

WCIVJDIJZVFCDT-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD14917792

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.657

Distribution Coefficient, logD

4.116

Water Solubility, LogSw

-4.21

Polar Surface Area

46.409

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

E776-0099 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)

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with E776-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E776-0099?
Check Price and Availability of E776-0099, 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 E776-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E776-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E776-0099
  • 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 E776-0099 available by request