C445-0161 Screening compound: 2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-(3-methylphenyl)butanamide

C445-0161 Screening compound: 2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-(3-methylphenyl)butanamide
C445-0161 Screening compound: 2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-(3-methylphenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0161
2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-(3-methylphenyl)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

C445-0161

Molecular Formula

C28H26N6O5S (C28 H26 N6 O5 S)

Compound Name

2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-(3-methylphenyl)butanamide

IUPAC name

2-{[89-dimethoxy-2-(4-nitrophenyl)-[124]triazolo[15-c]quinazolin-5-yl]sulfanyl}-N-(3-methylphenyl)butanamide

SMILES

CCC(C(Nc1cc(C)ccc1)=O)Sc1nc(cc(c(OC)c2)OC)c2c2nc(-c(cc3)ccc3[N+]([O-])=O)nn12

InChI

InChI=1S/C28H26N6O5S/c1-5-24(27(35)29-18-8-6-7-16(2)13-18)40-28-30-21-15-23(39-4)22(38-3)14-20(21)26-31-25(32-33(26)28)17-9-11-19(12-10-17)34(36)37/h6-15,24H,5H2,1-4H3,(H,29,35)/t24-/m0/s1

InChI Key

DPXVDFYCXKETAX-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14758450

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

558.62

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.059

Distribution Coefficient, logD

6.050

Water Solubility, LogSw

-5.47

Polar Surface Area

101.802

Acid Dissociation Constant (pKa)

12.56

Base Dissociation Constant (pKb)

5.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

C445-0161 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C445-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0161?
Check Price and Availability of C445-0161, 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 C445-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0161
  • 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 C445-0161 available by request