C445-0176 Screening compound: N-cyclohexyl-2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-methylacetamide

C445-0176 Screening compound: N-cyclohexyl-2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-methylacetamide
C445-0176 Screening compound: N-cyclohexyl-2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-methylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0176
N-cyclohexyl-2-{[8,9-dimethoxy-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl}-N-methylacetamide

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

C445-0176

Molecular Formula

C26H28N6O5S (C26 H28 N6 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CN(C1CCCCC1)C(CSc1nc(cc(c(OC)c2)OC)c2c2nc(-c(cc3)ccc3[N+]([O-])=O)nn12)=O

InChI

InChI=1S/C26H28N6O5S/c1-30(17-7-5-4-6-8-17)23(33)15-38-26-27-20-14-22(37-3)21(36-2)13-19(20)25-28-24(29-31(25)26)16-9-11-18(12-10-16)32(34)35/h9-14,17H,4-8,15H2,1-3H3

InChI Key

NXCUJRKWRIKXPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758463

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.855

Distribution Coefficient, logD

4.808

Water Solubility, LogSw

-4.79

Polar Surface Area

93.386

Acid Dissociation Constant (pKa)

19.15

Base Dissociation Constant (pKb)

6.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

C445-0176 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with C445-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0176?
Check Price and Availability of C445-0176, 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 C445-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0176
  • 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 C445-0176 available by request