5504-0160 Screening compound: N-butyl-N-methyl-N-(5-morpholino-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)amine

5504-0160 Screening compound: N-butyl-N-methyl-N-(5-morpholino-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)amine
5504-0160 Screening compound: N-butyl-N-methyl-N-(5-morpholino-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5504-0160
N-butyl-N-methyl-N-(5-morpholino-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)amine

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

5504-0160

Molecular Formula

C21H28N6OS (C21 H28 N6 OS)

Compound Name

N-butyl-N-methyl-N-(5-morpholino-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-yl)amine

IUPAC name

N-butyl-N-methyl-8-(morpholin-4-yl)-11-thia-9141516-tetraazatetracyclo[8.7.0.0^{27}.0^{1217}]heptadeca-1(10)2(7)812(17)1315-hexaen-13-amine

SMILES

CCCCN(C)c1c2sc3nc(N4CCOCC4)c(CCCC4)c4c3c2nnn1

InChI

InChI=1S/C21H28N6OS/c1-3-4-9-26(2)20-18-17(23-25-24-20)16-14-7-5-6-8-15(14)19(22-21(16)29-18)27-10-12-28-13-11-27/h3-13H2,1-2H3

InChI Key

UUQUQSDJXZXUBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02235445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.529

Distribution Coefficient, logD

4.529

Water Solubility, LogSw

-4.33

Polar Surface Area

59.681

Acid Dissociation Constant (pKa)

20.73

Base Dissociation Constant (pKb)

4.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

5504-0160 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 5504-0160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5504-0160?
Check Price and Availability of 5504-0160, 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 5504-0160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5504-0160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5504-0160
  • 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 5504-0160 available by request