C445-0261 Screening compound: N-cyclohexyl-2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide

C445-0261 Screening compound: N-cyclohexyl-2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide
C445-0261 Screening compound: N-cyclohexyl-2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0261
N-cyclohexyl-2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)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

C445-0261

Molecular Formula

C28H37N7O3S (C28 H37 N7 O3 S)

Compound Name

N-cyclohexyl-2-({2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide

IUPAC name

N-cyclohexyl-2-({2-[2-(35-dimethyl-1H-pyrazol-1-yl)ethyl]-89-dimethoxy-[124]triazolo[15-c]quinazolin-5-yl}sulfanyl)butanamide

SMILES

CCC(C(NC1CCCCC1)=O)Sc1nc(cc(c(OC)c2)OC)c2c2nc(CCn3nc(C)cc3C)nn12

InChI

InChI=1S/C28H37N7O3S/c1-6-24(27(36)29-19-10-8-7-9-11-19)39-28-30-21-16-23(38-5)22(37-4)15-20(21)26-31-25(33-35(26)28)12-13-34-18(3)14-17(2)32-34/h14-16,19,24H,6-13H2,1-5H3,(H,29,36)/t24-/m0/s1

InChI Key

BEPSORCRGUVNSZ-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14758488

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.71

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.128

Distribution Coefficient, logD

3.966

Water Solubility, LogSw

-4.05

Polar Surface Area

84.444

Acid Dissociation Constant (pKa)

15.34

Base Dissociation Constant (pKb)

7.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.60

C445-0261 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C445-0261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0261?
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What is the minimum amount of C445-0261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0261
  • 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 C445-0261 available by request