8008-1996 Screening compound: (E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N'-phenylmethanimidamide

8008-1996 Screening compound: (E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N'-phenylmethanimidamide
8008-1996 Screening compound: (E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N'-phenylmethanimidamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-1996
(E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N'-phenylmethanimidamide

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

8008-1996

Molecular Formula

C26H23N3O5S (C26 H23 N3 O5 S)

Compound Name

(E)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-{[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}-N'-phenylmethanimidamide

IUPAC name

(E)-N-[(2H-13-benzodioxol-5-yl)methyl]-1-{[1-(2-methoxyphenyl)-25-dioxopyrrolidin-3-yl]sulfanyl}-N'-phenylmethanimidamide

SMILES

COc(cccc1)c1N(C(CC1S/C(/NCc(cc2)cc3c2OCO3)=N/c2ccccc2)=O)C1=O

InChI

InChI=1S/C26H23N3O5S/c1-32-20-10-6-5-9-19(20)29-24(30)14-23(25(29)31)35-26(28-18-7-3-2-4-8-18)27-15-17-11-12-21-22(13-17)34-16-33-21/h2-13,23H,14-16H2,1H3,(H,27,28)/t23-/m0/s1

InChI Key

UJEKLJKCPSJHQM-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01239962

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.243

Distribution Coefficient, logD

3.238

Water Solubility, LogSw

-3.56

Polar Surface Area

72.213

Acid Dissociation Constant (pKa)

15.31

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

8008-1996 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8008-1996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-1996?
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What is the minimum amount of 8008-1996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-1996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-1996
  • 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 8008-1996 available by request