5586-4227 Screening compound: 3-AMINO-12-ETHYL-12-METHYL-11-OXA-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-1(9),2,4,6-TETRAENE-5-THIOL

5586-4227 Screening compound: 3-AMINO-12-ETHYL-12-METHYL-11-OXA-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-1(9),2,4,6-TETRAENE-5-THIOL
5586-4227 Screening compound: 3-AMINO-12-ETHYL-12-METHYL-11-OXA-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-1(9),2,4,6-TETRAENE-5-THIOL alternative view

Chemical Structure Depiction of ChemDiv screening compound 5586-4227
3-AMINO-12-ETHYL-12-METHYL-11-OXA-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-1(9),2,4,6-TETRAENE-5-THIOL

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

5586-4227

Molecular Formula

C12H15N3OS2 (C12 H15 N3 OS2)

Compound Name

3-AMINO-12-ETHYL-12-METHYL-11-OXA-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0^(2,7)]TRIDECA-1(9),2,4,6-TETRAENE-5-THIOL

IUPAC name

n/a

SMILES

CCC(C)(C1)OCc(sc2n3)c1c2c(N)nc3S

InChI

InChI=1S/C12H15N3OS2/c1-3-12(2)4-6-7(5-16-12)18-10-8(6)9(13)14-11(17)15-10/h3-5H2,1-2H3,(H3,13,14,15,17)/t12-/m0/s1

InChI Key

LSKFYHUINFRSJU-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD01211332

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

281.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.075

Distribution Coefficient, logD

3.006

Water Solubility, LogSw

-3.17

Polar Surface Area

46.022

Acid Dissociation Constant (pKa)

8.17

Base Dissociation Constant (pKb)

0.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

5586-4227 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 5586-4227 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5586-4227?
Check Price and Availability of 5586-4227, 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 5586-4227 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5586-4227
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5586-4227
  • 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 5586-4227 available by request