C684-0112 Screening compound: 1-[4-(2-furylcarbonyl)piperazino]-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-butanone

C684-0112 Screening compound: 1-[4-(2-furylcarbonyl)piperazino]-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-butanone
C684-0112 Screening compound: 1-[4-(2-furylcarbonyl)piperazino]-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound C684-0112
1-[4-(2-furylcarbonyl)piperazino]-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-butanone

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

C684-0112

Molecular Formula

C29H26N8O3 (C29 H26 N8 O3)

Compound Name

1-[4-(2-furylcarbonyl)piperazino]-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-butanone

IUPAC name

1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-{9-phenyl-2457810-hexaazatetracyclo[10.4.0.0^{26}.0^{711}]hexadeca-1(16)358101214-heptaen-3-yl}butan-1-one

SMILES

O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c(cccc3)c3n12)N(CC1)CCN1C(c1ccco1)=O

InChI

InChI=1S/C29H26N8O3/c38-25(34-15-17-35(18-16-34)28(39)23-12-7-19-40-23)14-6-13-24-31-32-29-36(24)22-11-5-4-10-21(22)27-30-26(33-37(27)29)20-8-2-1-3-9-20/h1-5,7-12,19H,6,13-18H2

InChI Key

LYYWEGWRAZUUNM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.416

Distribution Coefficient, logD

2.003

Water Solubility, LogSw

-2.47

Polar Surface Area

85.796

Acid Dissociation Constant (pKa)

23.27

Base Dissociation Constant (pKb)

7.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

C684-0112 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C684-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C684-0112?
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What is the minimum amount of C684-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C684-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C684-0112
  • 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 C684-0112 available by request