4789-2526 Screening compound: 2-{8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}propanoic acid

4789-2526 Screening compound: 2-{8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}propanoic acid
4789-2526 Screening compound: 2-{8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4789-2526
2-{8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}propanoic acid

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

4789-2526

Molecular Formula

C13H14N2O2S2 (C13 H14 N2 O2 S2)

Compound Name

2-{8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6-tetraen-3-ylsulfanyl}propanoic acid

IUPAC name

2-{8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-3-ylsulfanyl}propanoic acid

SMILES

CC(C(O)=O)Sc1c(c(CCCC2)c2s2)c2ncn1

InChI

InChI=1S/C13H14N2O2S2/c1-7(13(16)17)18-11-10-8-4-2-3-5-9(8)19-12(10)15-6-14-11/h6-7H,2-5H2,1H3,(H,16,17)/t7-/m0/s1

InChI Key

DNHAWSKHAVDJRM-ZETCQYMHSA-N

MDL Number (MFCD)

MFCD02587620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

294.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.024

Distribution Coefficient, logD

-0.355

Water Solubility, LogSw

-3.25

Polar Surface Area

49.613

Acid Dissociation Constant (pKa)

4.02

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

4789-2526 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4789-2526 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4789-2526?
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What is the minimum amount of 4789-2526 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4789-2526
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4789-2526
  • 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 4789-2526 available by request