3325-0029 Screening compound: 2-[(5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-[3-(1H-imidazol-1-yl)propyl]acetamide

3325-0029 Screening compound: 2-[(5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-[3-(1H-imidazol-1-yl)propyl]acetamide
3325-0029 Screening compound: 2-[(5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-[3-(1H-imidazol-1-yl)propyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3325-0029
2-[(5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-[3-(1H-imidazol-1-yl)propyl]acetamide

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

3325-0029

Molecular Formula

C31H29N7O3S (C31 H29 N7 O3 S)

Compound Name

2-[(5-{3-[1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl]propyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N~1~-[3-(1H-imidazol-1-yl)propyl]acetamide

IUPAC name

2-{[5-(3-{24-dioxo-3-azatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaen-3-yl}propyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}-N-[3-(1H-imidazol-1-yl)propyl]acetamide

SMILES

O=C(CSc1nnc(CCCN(C(c2c3c4cccc3ccc2)=O)C4=O)n1-c1ccccc1)NCCCn1cncc1

InChI

InChI=1S/C31H29N7O3S/c39-27(33-15-7-17-36-19-16-32-21-36)20-42-31-35-34-26(38(31)23-10-2-1-3-11-23)14-6-18-37-29(40)24-12-4-8-22-9-5-13-25(28(22)24)30(37)41/h1-5,8-13,16,19,21H,6-7,14-15,17-18,20H2,(H,33,39)

InChI Key

ARZKLFNIVSNSFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01943046

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

579.68

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.346

Distribution Coefficient, logD

2.104

Water Solubility, LogSw

-2.92

Polar Surface Area

91.668

Acid Dissociation Constant (pKa)

15.43

Base Dissociation Constant (pKb)

7.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.60

3325-0029 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cardiovascular
  • Metabolic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3325-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3325-0029?
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What is the minimum amount of 3325-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3325-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3325-0029
  • 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 3325-0029 available by request