8012-5459 Screening compound: N-benzyl-2-methyl-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzene-1-sulfonamide

8012-5459 Screening compound: N-benzyl-2-methyl-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzene-1-sulfonamide
8012-5459 Screening compound: N-benzyl-2-methyl-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5459
N-benzyl-2-methyl-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzene-1-sulfonamide

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

8012-5459

Molecular Formula

C29H23F3N4O3S (C29 H23 F3 N4 O3 S)

Compound Name

N-benzyl-2-methyl-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzene-1-sulfonamide

IUPAC name

N-benzyl-2-methyl-5-(4-{[4-(trifluoromethoxy)phenyl]amino}phthalazin-1-yl)benzene-1-sulfonamide

SMILES

Cc(ccc(-c(c1ccccc11)nnc1Nc(cc1)ccc1OC(F)(F)F)c1)c1S(NCc1ccccc1)(=O)=O

InChI

InChI=1S/C29H23F3N4O3S/c1-19-11-12-21(17-26(19)40(37,38)33-18-20-7-3-2-4-8-20)27-24-9-5-6-10-25(24)28(36-35-27)34-22-13-15-23(16-14-22)39-29(30,31)32/h2-17,33H,18H2,1H3,(H,34,36)

InChI Key

AFDYUELDCPYICF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03036417

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.244

Distribution Coefficient, logD

7.241

Water Solubility, LogSw

-6.00

Polar Surface Area

79.456

Acid Dissociation Constant (pKa)

9.64

Base Dissociation Constant (pKb)

4.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

8012-5459 in Drug Discovery

Included in Screening Libraries

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

Aurora A-B Kinases Targeted Library (9426 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 8012-5459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5459?
Check Price and Availability of 8012-5459, 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 8012-5459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5459
  • 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 8012-5459 available by request