3325-0013 Screening compound: ethyl 2-[(4-allyl-5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

3325-0013 Screening compound: ethyl 2-[(4-allyl-5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
3325-0013 Screening compound: ethyl 2-[(4-allyl-5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3325-0013
ethyl 2-[(4-allyl-5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

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

3325-0013

Molecular Formula

C24H24N4O4S (C24 H24 N4 O4 S)

Compound Name

ethyl 2-[(4-allyl-5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

IUPAC name

ethyl 2-{[5-(3-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}propyl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}acetate

SMILES

CCOC(CSc1nnc(CCCN(C(c2c3c4cccc3ccc2)=O)C4=O)n1CC=C)=O

InChI

InChI=1S/C24H24N4O4S/c1-3-13-27-19(25-26-24(27)33-15-20(29)32-4-2)12-7-14-28-22(30)17-10-5-8-16-9-6-11-18(21(16)17)23(28)31/h3,5-6,8-11H,1,4,7,12-15H2,2H3

InChI Key

MIZZWRMIRJSRRY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01925735

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.162

Distribution Coefficient, logD

3.162

Water Solubility, LogSw

-3.77

Polar Surface Area

74.491

Acid Dissociation Constant (pKa)

19.84

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

3325-0013 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 3325-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3325-0013?
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What is the minimum amount of 3325-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3325-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3325-0013
  • 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 3325-0013 available by request