S554-0011 Screening compound: 2-phenyl-N-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)butanamide

S554-0011 Screening compound: 2-phenyl-N-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)butanamide
S554-0011 Screening compound: 2-phenyl-N-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S554-0011
2-phenyl-N-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)butanamide

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

S554-0011

Molecular Formula

C22H21N5O (C22 H21 N5 O)

Compound Name

2-phenyl-N-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methyl)butanamide

IUPAC name

2-phenyl-N-({6-phenyl-[124]triazolo[43-b]pyridazin-3-yl}methyl)butanamide

SMILES

CCC(C(NCc1nnc(cc2)n1nc2-c1ccccc1)=O)c1ccccc1

InChI

InChI=1S/C22H21N5O/c1-2-18(16-9-5-3-6-10-16)22(28)23-15-21-25-24-20-14-13-19(26-27(20)21)17-11-7-4-8-12-17/h3-14,18H,2,15H2,1H3,(H,23,28)/t18-/m1/s1

InChI Key

AWFMLQYZYORCIJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD29010869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.289

Distribution Coefficient, logD

3.289

Water Solubility, LogSw

-3.38

Polar Surface Area

57.787

Acid Dissociation Constant (pKa)

12.24

Base Dissociation Constant (pKb)

2.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

S554-0011 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S554-0011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S554-0011?
Check Price and Availability of S554-0011, 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 S554-0011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S554-0011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S554-0011
  • 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 S554-0011 available by request