C684-0089 Screening compound: N~1~-(2-methoxybenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

C684-0089 Screening compound: N~1~-(2-methoxybenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide
C684-0089 Screening compound: N~1~-(2-methoxybenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C684-0089
N~1~-(2-methoxybenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)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

C684-0089

Molecular Formula

C28H25N7O2 (C28 H25 N7 O2)

Compound Name

N~1~-(2-methoxybenzyl)-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

IUPAC name

N-[(2-methoxyphenyl)methyl]-4-{9-phenyl-2457810-hexaazatetracyclo[10.4.0.0^{26}.0^{711}]hexadeca-1(16)358101214-heptaen-3-yl}butanamide

SMILES

COc1c(CNC(CCCc2nnc3n4nc(-c5ccccc5)nc4c(cccc4)c4n23)=O)cccc1

InChI

InChI=1S/C28H25N7O2/c1-37-23-15-8-5-12-20(23)18-29-25(36)17-9-16-24-31-32-28-34(24)22-14-7-6-13-21(22)27-30-26(33-35(27)28)19-10-3-2-4-11-19/h2-8,10-15H,9,16-18H2,1H3,(H,29,36)

InChI Key

PPPDPYXUAJOKEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.724

Distribution Coefficient, logD

3.311

Water Solubility, LogSw

-4.13

Polar Surface Area

76.471

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

7.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

C684-0089 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C684-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C684-0089?
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What is the minimum amount of C684-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C684-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C684-0089
  • 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 C684-0089 available by request