C445-0309 Screening compound: N-cyclohexyl-2-({8,9-dimethoxy-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide

C445-0309 Screening compound: N-cyclohexyl-2-({8,9-dimethoxy-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide
C445-0309 Screening compound: N-cyclohexyl-2-({8,9-dimethoxy-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl}sulfanyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C445-0309
N-cyclohexyl-2-({8,9-dimethoxy-2-[2-(2-methyl-1H-1,3-benzodiazol-1-yl)ethyl]-[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

C445-0309

Molecular Formula

C31H37N7O3S (C31 H37 N7 O3 S)

Compound Name

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

IUPAC name

N-cyclohexyl-2-({89-dimethoxy-2-[2-(2-methyl-1H-13-benzodiazol-1-yl)ethyl]-[124]triazolo[15-c]quinazolin-5-yl}sulfanyl)butanamide

SMILES

CCC(C(NC1CCCCC1)=O)Sc1nc(cc(c(OC)c2)OC)c2c2nc(CCn3c(cccc4)c4nc3C)nn12

InChI

InChI=1S/C31H37N7O3S/c1-5-27(30(39)33-20-11-7-6-8-12-20)42-31-34-23-18-26(41-4)25(40-3)17-21(23)29-35-28(36-38(29)31)15-16-37-19(2)32-22-13-9-10-14-24(22)37/h9-10,13-14,17-18,20,27H,5-8,11-12,15-16H2,1-4H3,(H,33,39)/t27-/m0/s1

InChI Key

KCUUEIUHEMEGQO-MHZLTWQESA-N

MDL Number (MFCD)

MFCD14758530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

587.75

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

5.578

Distribution Coefficient, logD

5.462

Water Solubility, LogSw

-5.39

Polar Surface Area

81.414

Acid Dissociation Constant (pKa)

15.34

Base Dissociation Constant (pKb)

6.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.20

C445-0309 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 C445-0309 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C445-0309?
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What is the minimum amount of C445-0309 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C445-0309
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C445-0309
  • 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 C445-0309 available by request