C684-0064 Screening compound: 4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazino]-1-butanone

C684-0064 Screening compound: 4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazino]-1-butanone
C684-0064 Screening compound: 4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazino]-1-butanone alternative view

Chemical Structure Depiction of ChemDiv screening compound C684-0064
4-(10-methyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)-1-[3-methyl-4-(3-methylphenyl)piperazino]-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

C684-0064

Molecular Formula

C27H30N8O (C27 H30 N8 O)

Compound Name

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

IUPAC name

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

SMILES

CC(CN(CC1)C(CCCc2nnc3n4nc(C)nc4c(cccc4)c4n23)=O)N1c1cc(C)ccc1

InChI

InChI=1S/C27H30N8O/c1-18-8-6-9-21(16-18)33-15-14-32(17-19(33)2)25(36)13-7-12-24-29-30-27-34(24)23-11-5-4-10-22(23)26-28-20(3)31-35(26)27/h4-6,8-11,16,19H,7,12-15,17H2,1-3H3/t19-/m0/s1

InChI Key

HBIBEORKYPFEKS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14782702

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.59

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.936

Distribution Coefficient, logD

2.180

Water Solubility, LogSw

-3.10

Polar Surface Area

63.125

Acid Dissociation Constant (pKa)

23.27

Base Dissociation Constant (pKb)

8.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

C684-0064 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 C684-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C684-0064?
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What is the minimum amount of C684-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C684-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C684-0064
  • 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 C684-0064 available by request